[(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,12-diacetyloxy-8-benzoyloxy-7-hydroxy-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: 46217849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,12-diacetyloxy-8-benzoyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C41H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTZAUNVKXSNBLA-PMVKSAAHSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -4.297 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.557 |
| Compound Name | [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,12-diacetyloxy-8-benzoyloxy-7-hydroxy-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 | 746.294 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 746.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 746.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.479341644444447 |
| Inchi | InChI=1S/C41H46O13/c1-7-27(44)51-30-21(2)18-41(48)29(30)34(50-22(3)42)40-20-49-39(6,37(41)53-36(47)25-16-12-9-13-17-25)32(40)28-26(19-38(28,5)54-23(4)43)31(33(40)45)52-35(46)24-14-10-8-11-15-24/h8-17,21,26,28-32,34,37,48H,7,18-20H2,1-6H3/t21-,26+,28-,29+,30-,31+,32-,34+,37-,38-,39+,40-,41+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CC=CC=C7)C)OC(=O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients