(3S,5R,6R,8R,9S,10R,13R,14R,15S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
PubChem CID: 162973258
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5R,6R,8R,9S,10R,13R,14R,15S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVRQFVWSTBRXSY-MUXRKXTPSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.267 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.831 |
| Compound Name | (3S,5R,6R,8R,9S,10R,13R,14R,15S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.902891200000002 |
| Inchi | InChI=1S/C27H48O5/c1-16(15-28)6-5-7-17(2)21-13-22(30)24-19-12-23(31)27(32)14-18(29)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+,27-/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H]([C@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients