[(1S,2R,4R,6R,7R,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate
PubChem CID: 162917842
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4R,6R,7R,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H48N2O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCNSIDRPGQLVOC-APKYLAOPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.749 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.105 |
| Compound Name | [(1S,2R,4R,6R,7R,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 820.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.046047474576272 |
| Inchi | InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3/t23-,32-,33-,34+,35+,37-,40-,41-,42-/m1/s1 |
| Smiles | C[C@@H]1C=CC[C@@]([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients