(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one
PubChem CID: 53355586
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| Compound Synonyms | (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one, CHEBI:67691, Q27136164, (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 dibenzoate |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-benzoyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C34H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIJAQQYGTDMBNC-YPVIEUOTSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.251 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.819 |
| Compound Name | (-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.3649664 |
| Inchi | InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18+/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)C)OC(=O)C6=CC=CC=C6 |
| 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