[(1R,2R,3R,4S,5S,7R,8R,9R,10R,14R)-2,14-diacetyloxy-7-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate
PubChem CID: 145976079
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| Compound Synonyms | CHEMBL4204477 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,14R)-2,14-diacetyloxy-7-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJNCVIHFDLPUHW-GLCPNWLISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.72 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.217 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,14R)-2,14-diacetyloxy-7-hydroxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.817349090909093 |
| Inchi | InChI=1S/C34H42O10/c1-8-25(37)43-27-19(4)16-34(39)26(27)29(42-21(6)36)33-17-40-32(7,31(34)44-30(38)22-12-10-9-11-13-22)28(33)23(18(2)3)14-15-24(33)41-20(5)35/h9-15,19,23-24,26-29,31,39H,2,8,16-17H2,1,3-7H3/t19-,23?,24+,26+,27-,28-,29+,31-,32+,33+,34+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3C(C=C[C@H]4OC(=O)C)C(=C)C)([C@@H]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients