[(1R,15S,17R,18R,19R,20S)-19-acetyloxy-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl] 3,4,5-trimethoxybenzoate
PubChem CID: 5320759
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,15S,17R,18R,19R,20S)-19-acetyloxy-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl] 3,4,5-trimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C32H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWZYHGCPBSKKNE-ZEQDIMPQSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.097 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.412 |
| Compound Name | [(1R,15S,17R,18R,19R,20S)-19-acetyloxy-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl] 3,4,5-trimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.258 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.459037734883723 |
| Inchi | InChI=1S/C32H38N2O9/c1-16(35)42-30-22-14-24-28-21(20-7-6-19(38-2)13-23(20)33-28)8-9-34(24)15-18(22)12-25(29(30)36)43-32(37)17-10-26(39-3)31(41-5)27(11-17)40-4/h6-7,10-11,13,18,22,24-25,29-30,33,36H,8-9,12,14-15H2,1-5H3/t18-,22+,24-,25-,29-,30-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@H]1O)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC)C6=C(N4)C=C(C=C6)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all