3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-1.5149 -1.8338 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 1.4723 -3.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8060 -0.1720 -2.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5637 -0.9120 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 -0.6093 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4522 0.7621 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5934 -0.6891 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4388 0.4332 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9907 0.9491 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8221 -0.3059 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8373 0.0161 0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7005 -1.7807 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5781 1.9524 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 1.7710 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -1.6525 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3703 -1.9587 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -1.5211 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4805 2.2357 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 -0.1876 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 0.4512 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 1.1500 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 0.6902 1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9247 2.1375 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 0.9982 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9925 -2.8709 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 0.1355 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 2.2109 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -2.8272 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 0.2900 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7132 -0.3347 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -0.6695 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 0.7599 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 -0.5790 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -0.2528 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 0.2324 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -2.7195 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 2.1092 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 2.8793 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 1.8293 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 2.6327 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 -1.6714 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -2.7626 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -2.3328 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -1.8362 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 -2.0014 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 2.4276 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 3.1188 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 -0.0814 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -1.0836 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -0.4550 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 1.3011 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 0.5361 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8596 0.3270 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 2.0751 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3273 1.2219 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.4657 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 1.9663 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 3.0928 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1267 0.6549 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 -3.7797 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 -2.9740 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -2.6751 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 0.6462 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 -0.9216 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 2.5099 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 2.6532 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 2.6719 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4258 -2.6625 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0091 -2.0512 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9068 -3.7824 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 2.1859 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -0.2164 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 1.3498 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6259 -0.5721 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 24 1 0 0 0 0
2 71 1 0 0 0 0
3 30 1 0 0 0 0
3 74 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 25 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 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
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
4.3 InChIKey
ZXERDUOLZKYMJM-ZWECCWDJSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
4.5 Isomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)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)
