(3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-5-[(1S)-2-[(2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
PubChem CID: 162849469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 280.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-5-[(1S)-2-[(2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C41H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRNHKOVJPWZXPD-FYVUJJDLSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.793 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.178 |
| Compound Name | (3S,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5S)-5-[(1S)-2-[(2R,3R,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 821.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.356068200000004 |
| Inchi | InChI=1S/C41H72O16/c1-18(2)20(10-13-54-37-32(51)30(49)35(57-37)25(46)17-55-38-33(52)29(48)34(56-38)24(45)16-42)7-6-19(3)27-28(47)31(50)36-40(27,5)12-9-26-39(4)11-8-21(43)14-22(39)23(44)15-41(26,36)53/h18-38,42-53H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
| Smiles | C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@H](CO[C@H]2[C@@H]([C@H]([C@@H](O2)[C@H](CO)O)O)O)O)O)O)C(C)C)[C@H]3[C@H]([C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Roxburghiana (Plant) Rel Props:Source_db:cmaup_ingredients