(1S,3S,6R,9S,10R)-10-[(4S,5S,8S,8aS)-4-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3,9-dimethyltricyclo[7.2.1.02,8]dodec-2(8)-ene-10-carboxylic acid
PubChem CID: 127031063
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| Compound Synonyms | CHEMBL3781109 |
|---|---|
| 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 | (1S,3S,6R,9S,10R)-10-[(4S,5S,8S,8aS)-4-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3,9-dimethyltricyclo[7.2.1.02,8]dodec-2(8)-ene-10-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFYLNVNXMDFCGF-HTBZVGHZSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,3S,6R,9S,10R)-10-[(4S,5S,8S,8aS)-4-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]-6-(1-carboxyethenyl)-3,9-dimethyltricyclo[7.2.1.02,8]dodec-2(8)-ene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.834992800000002 |
| Inchi | InChI=1S/C30H40O6/c1-14-7-9-21(26(32)25-17(4)23(31)11-20(14)25)30(28(35)36)13-19-12-29(30,5)22-10-18(16(3)27(33)34)8-6-15(2)24(19)22/h14-15,18-21,26,32H,3,6-13H2,1-2,4-5H3,(H,33,34)(H,35,36)/t14-,15-,18+,19-,20-,21+,26-,29-,30-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@H](C2=C(C(=O)C[C@@H]12)C)O)[C@@]3(C[C@@H]4C[C@]3(C5=C4[C@H](CC[C@H](C5)C(=C)C(=O)O)C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients