(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-hydroxy-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 44566791
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| Compound Synonyms | CHEMBL460336 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-hydroxy-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIUMAJPDXROLOY-XLWXAZOTSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -4.368 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.3 |
| Compound Name | (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-hydroxy-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.486034600000002 |
| Inchi | InChI=1S/C29H46O4/c1-18-19(30)7-8-20-25(18,3)10-9-21-26(20,4)12-13-28(6)22-17-24(2,33)11-15-29(22,23(31)32)16-14-27(21,28)5/h18,20-22,33H,7-17H2,1-6H3,(H,31,32)/t18-,20+,21-,22-,24+,25+,26-,27+,28-,29-/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]4C[C@](CC5)(C)O)C(=O)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all