3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
PubChem CID: 162997832
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKTQYWBDQDXWDJ-OKCOMGSXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.076 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.156 |
| Compound Name | 3-[(1S,4aR,5S,6S,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.745901400000001 |
| Inchi | InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22+,23-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=C(C3=O)C)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