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
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1396912 | |
| PubChem: | 6604180 | |
| IUPAC: | 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 | |
| Standard 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 | |
| Standard InChI Key: | QEVHRUUCFGRFIF-KWTXYEQSSA-N | |
| SMILES: | COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@@H]1[C@H](C2)C[C@@H]([C@H]([C@@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC | |
Molecular propeties
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| AlogP: | 4.17 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 6 | |
| Molecular Weight: | 608.27 | |
| Topological polar surface area: | 118 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.515 | |
| Number of carbons: | 33 | |