(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
PubChem CID: 102572105
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| Compound Synonyms | CHEMBL4645011 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYAMCGXOWCCOIN-LWNIUFKLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.279 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.364 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.612408200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18-8-13-30(17-31)15-14-28(6)20(24(30)19(18)2)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h16,18-19,22-25,31,33H,8-15,17H2,1-7H3/t18-,19+,22+,23+,24+,25-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients