[(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] 2-methylpropanoate
PubChem CID: 44559716
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| Compound Synonyms | CHEMBL450510 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGVDDJFTGTYVKI-ONHWTJINSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.491 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.57 |
| 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] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.842781000000002 |
| Inchi | InChI=1S/C35H48O14/c1-11-22(40)46-25-16(4)12-35(49-20(8)39)24(25)29(44-17(5)36)34-14-43-33(10,31(35)45-18(6)37)27(34)23-21(13-32(23,9)48-19(7)38)26(28(34)41)47-30(42)15(2)3/h15-16,21,23-27,29,31H,11-14H2,1-10H3/t16?,21?,23?,24?,25?,26?,27?,29-,31?,32+,33-,34+,35?/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)C(C)C)(C2OC(=O)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients