methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID: 6604180
Connections displayed (default: 10).
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| Compound Synonyms | CAS-50-55-5, CHEMBL1396912, NCGC00016222-01 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q03164, B2RXH2, Q16637, P16473, Q9NUW8, Q16665, P00352, O75604, P51450, P68871, P08684, Q96KQ7, P05177, O94782 |
| Iupac Name | methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT93, NPT210, NPT50, NPT211, NPT94, NPT45, NPT2930, NPT109, NPT208 |
| Xlogp | 4.0 |
| Molecular Formula | C33H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEVHRUUCFGRFIF-KWTXYEQSSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.269 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.714 |
| Compound Name | methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.273 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7513383272727285 |
| Inchi | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1 |
| Smiles | CO[C@@H]1[C@H](C[C@H]2CN3CCC4=C([C@@H]3C[C@H]2[C@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all