15beta-O-benzoyl-5alpha-hydroxyisolathyrol
PubChem CID: 56662948
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| Compound Synonyms | CHEBI:67704, 15beta-O-benzoyl-5alpha-hydroxyisolathyrol, (1aR,2E,4aR,6S,7S,7aR,8S,9Z,11aS)-7,8-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate, ((1R,3E,5R,7S,9Z,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo(10.3.0.05,7)pentadeca-3,9-dienyl) benzoate, (1aR,2E,4aR,6S,7S,7aR,8S,9Z,11aS)-7,8-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta(a)cyclopropa(f)(11)annulen-4a-yl benzoate, [(1R,3E,5R,7S,9Z,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate, CHEMBL1801787, Q27136177 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,9Z,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LIXVTMWBYCIOIH-MMJPDQHMSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.575 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.908 |
| Compound Name | 15beta-O-benzoyl-5alpha-hydroxyisolathyrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.126946800000001 |
| Inchi | InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11-,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](/C(=C\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/C)O)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients