(1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 155537797
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| Compound Synonyms | CHEMBL4475905 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C37H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVJASAGOCBPHFI-DFPCVVGOSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -3.544 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.803 |
| Compound Name | (1R,4aR,5S,8aR)-5-[(E)-3-[(2S,7S,9S,11S)-14-hydroxy-2,6,6-trimethyl-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-trien-11-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.473970482926832 |
| Inchi | InChI=1S/C37H52O4/c1-22-11-15-29-35(5,18-9-19-37(29,7)33(39)40)25(22)12-10-23(2)28-20-24-21-30-34(3,4)16-8-17-36(30,6)26-13-14-27(38)32(41-28)31(24)26/h10,13-14,24-25,28-30,38H,1,8-9,11-12,15-21H2,2-7H3,(H,39,40)/b23-10+/t24-,25+,28+,29-,30+,35-,36-,37-/m1/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)/[C@@H]3C[C@@H]4C[C@@H]5[C@](CCCC5(C)C)(C6=C4C(=C(C=C6)O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients