(2R,2aR,4aS,7R,8aR,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-7-(1-carboxyethenyl)-4a,8b-dimethyl-2a,5,6,7,8,8a-hexahydro-1H-cyclobuta[a]naphthalene-2-carboxylic acid
PubChem CID: 127030416
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| Compound Synonyms | CHEMBL3780672 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,2aR,4aS,7R,8aR,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-7-(1-carboxyethenyl)-4a,8b-dimethyl-2a,5,6,7,8,8a-hexahydro-1H-cyclobuta[a]naphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXRLSEDVLCBCOB-HEHGOWJXSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.358 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.792 |
| Compound Name | (2R,2aR,4aS,7R,8aR,8bS)-2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-7-(1-carboxyethenyl)-4a,8b-dimethyl-2a,5,6,7,8,8a-hexahydro-1H-cyclobuta[a]naphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.159599000000001 |
| Inchi | InChI=1S/C30H40O5/c1-16-6-7-20(13-22-18(3)23(31)14-21(16)22)30(27(34)35)15-29(5)24(30)9-11-28(4)10-8-19(12-25(28)29)17(2)26(32)33/h9,11,16,19-21,24-25H,2,6-8,10,12-15H2,1,3-5H3,(H,32,33)(H,34,35)/t16-,19+,20+,21-,24+,25+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)[C@@]3(C[C@@]4([C@H]3C=C[C@]5([C@H]4C[C@@H](CC5)C(=C)C(=O)O)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients