(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one
PubChem CID: 53355583
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| Compound Synonyms | (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one, CHEBI:67687, Q27136160, (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxirene-2,4a-diyl diacetate |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWKHZEAVVLNPDQ-VAMLIGRCSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.343 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.419 |
| Compound Name | (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.413686000000001 |
| Inchi | InChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17+,18+,19-,21+,23+,24+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients