3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-4.0538 0.7510 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -0.5467 1.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 0.0400 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 -3.4610 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4847 -0.1110 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9260 -0.8527 -1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6370 1.6680 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5285 1.7784 -2.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 2.8209 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8497 0.4198 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 0.3807 0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8443 -0.0727 0.7867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9329 -0.6895 -0.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9017 -0.6815 -0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4625 -1.1690 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1413 -0.0196 1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0326 0.1356 -1.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9465 -1.2636 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 -1.7718 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1672 1.6129 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 1.0682 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.6252 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 1.5073 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 -1.6949 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 1.0737 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 -1.8580 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -0.5995 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 0.5271 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1909 -2.3548 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3336 0.3065 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4648 -0.6214 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6415 1.2562 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 0.1963 -1.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0166 0.9968 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 1.5598 -0.9959 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3603 1.6030 0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5847 -0.8938 0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3234 0.4221 0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5346 -2.0880 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 -0.8492 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 0.1183 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -0.3189 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6985 -0.5090 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -2.0823 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 -2.1161 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 -2.6493 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 2.5497 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 1.6422 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 1.9236 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7937 1.4317 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -0.0766 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.4831 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 1.5496 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 2.3681 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 -2.1825 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 -2.4800 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 1.6425 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 1.7775 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -2.5770 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2409 -1.5315 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 -2.4029 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -1.0590 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -0.1934 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 1.3613 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 0.0269 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -2.1873 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -0.8619 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8342 -0.6028 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2412 -1.6498 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 2.0857 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.1184 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 2.3776 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6465 1.5919 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 -1.0857 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1637 0.5575 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0120 1.8037 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9888 -3.0011 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0208 -2.2457 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3071 -1.9542 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6999 2.8701 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5768 -0.2244 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 65 1 0 0 0 0
2 16 1 0 0 0 0
2 67 1 0 0 0 0
3 28 1 0 0 0 0
3 33 1 0 0 0 0
4 29 2 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 33 1 0 0 0 0
6 37 1 0 0 0 0
7 34 2 0 0 0 0
8 35 1 0 0 0 0
8 76 1 0 0 0 0
9 36 1 0 0 0 0
9 80 1 0 0 0 0
10 38 1 0 0 0 0
10 81 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChI
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
4.3 InChIKey
HULMNSIAKWANQO-JQKSAQOKSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)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)
