3-[(1S,4aS,5S,6S,8aS)-5-(2,5-dihydroxy-3-methylbenzoyl)-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID: 162920834
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S,4aS,5S,6S,8aS)-5-(2,5-dihydroxy-3-methylbenzoyl)-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKCQTPZPJOJIQY-WOIGANAZSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.451 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.774 |
| Compound Name | 3-[(1S,4aS,5S,6S,8aS)-5-(2,5-dihydroxy-3-methylbenzoyl)-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.494145200000001 |
| Inchi | InChI=1S/C27H38O5/c1-15(2)19-7-9-22-26(5,21(19)8-10-23(29)30)12-11-17(4)27(22,6)25(32)20-14-18(28)13-16(3)24(20)31/h13-14,17,21-22,28,31H,7-12H2,1-6H3,(H,29,30)/t17-,21+,22-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)C(=O)C3=C(C(=CC(=C3)O)C)O)CCC(=C(C)C)[C@H]2CCC(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients