2-[(1S,3aR,5R,7aS)-3-acetyl-1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-3a-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID: 127032252
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| Compound Synonyms | CHEMBL3780884 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S,3aR,5R,7aS)-3-acetyl-1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-3a-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-5-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSSWKRCEJNRLMW-IRRJUXCNSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.1 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.191 |
| Compound Name | 2-[(1S,3aR,5R,7aS)-3-acetyl-1-[2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoyloxy]-3a-hydroxy-7a-methyl-4,5,6,7-tetrahydro-1H-inden-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.063887400000002 |
| Inchi | InChI=1S/C30H38O7/c1-15-7-8-20(11-23-18(4)25(32)12-22(15)23)17(3)28(35)37-26-13-24(19(5)31)30(36)14-21(16(2)27(33)34)9-10-29(26,30)6/h13,15,20-22,26,36H,2-3,7-12,14H2,1,4-6H3,(H,33,34)/t15-,20+,21+,22-,26-,29-,30-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O[C@H]3C=C([C@@]4([C@]3(CC[C@H](C4)C(=C)C(=O)O)C)O)C(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients