Euphorbia diterpenoid 1
PubChem CID: 11814278
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| Compound Synonyms | Euphorbia diterpenoid 1, CHEBI:65883, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-5,10a-bis(acetyloxy)-3-(butanoyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo[f]azulen-4-yl benzoate, [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-7,14-diacetyloxy-4-butanoyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] benzoate, ((1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-7,14-diacetyloxy-4-butanoyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo(6.6.2.01,10.03,7)hexadec-12-en-2-yl) benzoate, (2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-5,10a-bis(acetyloxy)-3-(butanoyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo(f)azulen-4-yl benzoate, Q27134375 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-7,14-diacetyloxy-4-butanoyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C35H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGAJUQOMDBGDPH-BYYJYFEHSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Euphorbia diterpenoid 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.288 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 640.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.674822939130436 |
| Inchi | InChI=1S/C35H44O11/c1-8-12-26(38)44-28-20(4)17-34(46-22(6)37)27(28)30(45-31(39)23-13-10-9-11-14-23)33-18-42-35(34,41)32(7,40)29(33)24(19(2)3)15-16-25(33)43-21(5)36/h9-11,13-16,20,24-25,27-30,40-41H,2,8,12,17-18H2,1,3-7H3/t20-,24+,25+,27+,28-,29-,30+,32-,33+,34+,35+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Decipiens (Plant) Rel Props:Source_db:cmaup_ingredients