1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-9-oxo-, (1R,3aS,3bS,5aR,6S,7S,9aS,10aS,12aR)-
PubChem CID: 3008860
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| Compound Synonyms | CHEMBL332557, [(1R)-1,5-dimethyl-4-methylene-hexyl]-hydroxy-trimethyl-oxo-[?]carboxylic acid, 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-9-oxo-, (1R,3aS,3bS,5aR,6S,7S,9aS,10aS,12aR)- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFBCVZCHRMESFM-IPRKTUQPSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.473 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.889 |
| Compound Name | 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-9-oxo-, (1R,3aS,3bS,5aR,6S,7S,9aS,10aS,12aR)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.539670200000002 |
| Inchi | InChI=1S/C31H48O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-24,32H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C(=O)C[C@@H]([C@@]5(C)C(=O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Source_db:cmaup_ingredients