(3R,3aR,5aR,5bS,7aS,8S,11aS,11bR,13aS,13bR)-8-hydroxy-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one
PubChem CID: 10928366
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,5bS,7aS,8S,11aS,11bR,13aS,13bR)-8-hydroxy-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IITMKAZDNIJALN-ROYJILHXSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.843 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.394 |
| Compound Name | (3R,3aR,5aR,5bS,7aS,8S,11aS,11bR,13aS,13bR)-8-hydroxy-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.899113600000001 |
| Inchi | InChI=1S/C30H50O2/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24(31)30(29,8)32)26(23,4)16-18-27(21,28)5/h19-23,32H,9-18H2,1-8H3/t20-,21-,22+,23+,25-,26+,27+,28-,29+,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC(=O)[C@@]5(C)O)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients