[(3'Z)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
PubChem CID: 45934366
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| Compound Synonyms | Euphorbia factor L1, 76376-43-7, AO-257/21225001 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(3'Z)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDGDWRYYHQOQOJ-JXAWBTAJSA-N |
| Fcsp3 | 0.625 |
| Logs | -5.222 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.43 |
| Compound Name | [(3'Z)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7979168 |
| Inchi | InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14- |
| Smiles | CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)/C=C(\C2=O)/C)CO4)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients