(3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-one
PubChem CID: 14605585
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| Compound Synonyms | 1172-78-7, 10379-52-9, (3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-one, 22,29,30-TRISNOR-17alpha(H)-HOPAN-21-ONE |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Is Pains | False |
| Molecular Formula | C27H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHZGEIFOKNRJQD-XRWCPNORSA-N |
| Fcsp3 | 0.9629629629629628 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.535717600000002 |
| Inchi | InChI=1S/C27H44O/c1-23(2)13-7-14-25(4)20(23)12-17-27(6)22(25)9-8-21-24(3)15-11-19(28)18(24)10-16-26(21,27)5/h18,20-22H,7-17H2,1-6H3/t18-,20+,21-,22-,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@]12CCC(=O)[C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients