(1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 122179223
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| Compound Synonyms | CHEMBL3581951, (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VZHVGVFBXPWUHU-LEUTYMTJSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a-(hydroxymethyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.710208200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22-,24+,25+,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)O)CO |
| Xlogp | 6.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O3 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients