(3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
PubChem CID: 14335975
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| Compound Synonyms | 10379-65-4, (3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | FNQMKNAFKUCFHU-UOPKKJJPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.536707400000002 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O |
| Xlogp | 6.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O3 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients