(2S,2aS,4aS,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)-4,8a-dimethyl-1,2a,4a,5,6,7,8,8b-octahydrocyclobuta[a]naphthalene-2-carboxylic acid
PubChem CID: 127030749
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| Compound Synonyms | CHEMBL3780335 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,2aS,4aS,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)-4,8a-dimethyl-1,2a,4a,5,6,7,8,8b-octahydrocyclobuta[a]naphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNROXQAJCFNUFX-JPBWESQQSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.566 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.651 |
| Compound Name | (2S,2aS,4aS,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)-4,8a-dimethyl-1,2a,4a,5,6,7,8,8b-octahydrocyclobuta[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 | -5.762699000000002 |
| Inchi | InChI=1S/C30H40O5/c1-15-6-7-20(12-22-18(4)26(31)13-21(15)22)30(28(34)35)14-25-24(30)10-16(2)23-11-19(17(3)27(32)33)8-9-29(23,25)5/h10,15,19-21,23-25H,3,6-9,11-14H2,1-2,4-5H3,(H,32,33)(H,34,35)/t15-,19+,20+,21-,23-,24-,25-,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]3C=C([C@H]5[C@]4(CC[C@H](C5)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