(2S,2aS,3S,6R,8aS,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3-hydroxy-4,8a-dimethyl-1,2a,3,5,6,7,8,8b-octahydrocyclobuta[a]naphthalene-2-carboxylic acid
PubChem CID: 127030750
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| Compound Synonyms | CHEMBL3781599 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,2aS,3S,6R,8aS,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3-hydroxy-4,8a-dimethyl-1,2a,3,5,6,7,8,8b-octahydrocyclobuta[a]naphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQJWVWDKSUHYBQ-HJELLPEQSA-N |
| Fcsp3 | 0.7 |
| Logs | -7.898 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.996 |
| Compound Name | (2S,2aS,3S,6R,8aS,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3-hydroxy-4,8a-dimethyl-1,2a,3,5,6,7,8,8b-octahydrocyclobuta[a]naphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.923192800000002 |
| Inchi | InChI=1S/C30H40O6/c1-14-6-7-19(11-21-16(3)24(31)12-20(14)21)30(28(35)36)13-23-25(30)26(32)17(4)22-10-18(15(2)27(33)34)8-9-29(22,23)5/h14,18-20,23,25-26,32H,2,6-13H2,1,3-5H3,(H,33,34)(H,35,36)/t14-,18+,19+,20-,23-,25+,26+,29+,30-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)[C@]3(C[C@H]4[C@@H]3[C@@H](C(=C5[C@]4(CC[C@H](C5)C(=C)C(=O)O)C)C)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients