(4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
PubChem CID: 5459009
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| Compound Synonyms | NSC603720 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHJWYVRDMOUNPD-GNYNGVDFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.482 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.966 |
| Compound Name | (4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.732108200000002 |
| Inchi | InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)CO)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients