(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one
PubChem CID: 53262755
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| Compound Synonyms | (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one, CHEBI:67697, Q27136170, (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C27H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQVANXRIXMMSKB-LXZIDKIQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.227 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.526 |
| Compound Name | (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.781928806451614 |
| Inchi | InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)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