[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-9,10-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
PubChem CID: 156018959
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4644656 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-9,10-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C45H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGMAQFIDYZKJIM-NLMBFYEYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.593 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.376 |
| Compound Name | [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-9,10-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 826.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.045757600000001 |
| Inchi | InChI=1S/C45H46O15/c1-23-31(57-39(50)27-17-11-8-12-18-27)30-37(55-25(3)46)44(7,54)42(53)45(30,60-26(4)47)35(48)24(2)33-38(56-33)43(5,6)36(49)34(59-41(52)29-21-15-10-16-22-29)32(23)58-40(51)28-19-13-9-14-20-28/h8-22,24,30-34,37-38,42,53-54H,1H2,2-7H3/t24-,30-,31-,32-,33-,34+,37+,38+,42-,44-,45+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients