(4aR,5R,6aS,6bR,8aS,9R,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 44451368
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| Compound Synonyms | CHEMBL267857 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,5R,6aS,6bR,8aS,9R,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVBCCBBWGJZXNN-VETISHEXSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.515 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.781 |
| Compound Name | (4aR,5R,6aS,6bR,8aS,9R,12aS,14bS)-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.511335400000001 |
| Inchi | InChI=1S/C29H44O4/c1-17-18-9-12-27(5)22(26(18,4)11-10-21(17)30)8-7-19-20-15-25(2,3)13-14-29(20,24(32)33)23(31)16-28(19,27)6/h7,17-18,20,22-23,31H,8-16H2,1-6H3,(H,32,33)/t17-,18+,20+,22?,23-,26+,27-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@]3(C([C@]2(CCC1=O)C)CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all