(6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-one
PubChem CID: 5319270
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBMSCCGVVSSARE-DEQZDSFDSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -0.74 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.423 |
| Compound Name | (6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.612047800000001 |
| Inchi | InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,22-24,31H,9-17H2,1-7H3/t22?,23?,24?,27?,28?,29-/m1/s1 |
| Smiles | C[C@@]12CC(=O)C3=C(C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)CC(CC3)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients