[(1S,2R,9R,12S)-2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate
PubChem CID: 44559717
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| Compound Synonyms | CHEMBL511028 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,9R,12S)-2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C38H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVQVEQMVCYOICQ-OMWFGANFSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -4.358 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.783 |
| Compound Name | [(1S,2R,9R,12S)-2,7,8,12-tetraacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 726.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.529671015384617 |
| Inchi | InChI=1S/C38H46O14/c1-9-25(43)49-28-18(2)15-38(52-22(6)42)27(28)32(47-19(3)39)37-17-46-36(8,34(38)48-20(4)40)30(37)26-24(16-35(26,7)51-21(5)41)29(31(37)44)50-33(45)23-13-11-10-12-14-23/h10-14,18,24,26-30,32,34H,9,15-17H2,1-8H3/t18?,24?,26?,27?,28?,29?,30?,32-,34?,35+,36-,37+,38?/m1/s1 |
| Smiles | CCC(=O)OC1C(CC2(C1[C@H]([C@@]34CO[C@](C3C5C(C[C@]5(C)OC(=O)C)C(C4=O)OC(=O)C6=CC=CC=C6)(C2OC(=O)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients