[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10,12-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] pyridine-3-carboxylate
PubChem CID: 156011962
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| Compound Synonyms | CHEMBL4636525 |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| 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-10,12-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C44H45NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNYJTRRQZLGSHS-IOHJRZKMSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.676 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.033 |
| Compound Name | [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10,12-dibenzoyloxy-15,16-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 827.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.377783200000002 |
| Inchi | InChI=1S/C44H45NO15/c1-22-30(57-38(50)26-15-10-8-11-16-26)29-36(55-24(3)46)43(7,54)41(53)44(29,60-25(4)47)34(48)23(2)32-37(56-32)42(5,6)35(49)33(59-40(52)28-19-14-20-45-21-28)31(22)58-39(51)27-17-12-9-13-18-27/h8-21,23,29-33,36-37,41,53-54H,1H2,2-7H3/t23-,29-,30-,31-,32-,33+,36+,37+,41-,43-,44+/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=CN=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