3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
2.3357 -3.0248 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.8498 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -0.8549 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 2.8339 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 1.3578 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 4.5621 0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2724 0.0753 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6188 1.9154 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 -2.2588 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2903 -1.7278 -0.5362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0685 -1.0732 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0266 -0.6116 0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3740 -1.4849 1.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0572 -2.4113 0.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8064 -0.1249 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 -0.3142 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 0.6436 -0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2086 -3.2228 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -1.1026 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -3.6193 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0908 0.0437 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -0.2303 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 -1.6567 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 -1.0173 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -2.2311 2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 0.4997 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.4380 -0.9580 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0160 1.7071 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3557 1.6536 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 2.7887 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 0.0517 -0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1497 3.5155 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9485 -0.4739 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0890 0.5024 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3701 2.3196 -0.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7152 1.9126 0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8809 3.6794 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4316 0.6661 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 -0.4687 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -2.8120 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 -0.2013 2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.9092 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 0.5733 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5171 -1.1331 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 1.1191 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 -4.1489 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -2.7857 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -0.6901 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 -1.8142 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -4.2311 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -4.2715 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -0.3508 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 0.7596 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 0.4809 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 -0.5337 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 -1.3310 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 -2.3489 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -1.2195 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 -1.9298 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 -0.2489 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 -3.1300 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -2.5538 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 -1.5946 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 1.3586 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7849 0.9293 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 0.0879 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 -3.7161 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -3.4463 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9561 0.7929 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 1.7164 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 3.0969 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 0.0882 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -0.6249 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 -1.4668 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2601 0.5095 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4634 2.3581 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4885 2.6366 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 3.6625 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 4.4588 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 3.9542 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5732 2.8415 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3067 0.2187 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4927 0.4596 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4662 1.7425 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 67 1 0 0 0 0
2 10 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(3S,5R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChI
InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
4.3 InChIKey
UZWLNBWIIKVXSW-QFUJVLJYSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]4([C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
