(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one
PubChem CID: 53355694
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| Compound Synonyms | CHEBI:67694, (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one, jolkinoate A, CHEMBL2315611, Q27136167, (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-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]annulene-4a,7-diyl diacetate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGGOVTJUPVNNNR-CLHRSZSESA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.451 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.02 |
| Compound Name | (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.768092200000001 |
| Inchi | InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10+,14-11+/t15-,18-,19+,20-,21-,24+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients