(1S,3S,6R,9S,10R)-10-[(5R,8S,8aS)-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: 127030751
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| Compound Synonyms | CHEMBL3780134 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,6R,9S,10R)-10-[(5R,8S,8aS)-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 | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDSUNJUAYCJPDW-NGOHBGKDSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.506 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.747 |
| Compound Name | (1S,3S,6R,9S,10R)-10-[(5R,8S,8aS)-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 | 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.554799000000002 |
| Inchi | InChI=1S/C30H40O5/c1-15-7-9-21(11-23-18(4)25(31)12-22(15)23)30(28(34)35)14-20-13-29(30,5)24-10-19(17(3)27(32)33)8-6-16(2)26(20)24/h15-16,19-22H,3,6-14H2,1-2,4-5H3,(H,32,33)(H,34,35)/t15-,16-,19+,20-,21+,22-,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]4C[C@]3(C5=C4[C@H](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