methyl (1S,12R,14R,15E,18S)-12-[(2R,3E,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 137659892
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| Compound Synonyms | CHEMBL4102460 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-12-[(2R,3E,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C41H50N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBSUHWQBHOPSOR-MZPYKNRUSA-N |
| Fcsp3 | 0.4878048780487805 |
| Logs | -3.77 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.865 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-12-[(2R,3E,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.378 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 678.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.244118800000001 |
| Inchi | InChI=1S/C41H50N4O5/c1-5-23-21-45-15-13-27-36-32(43-39(27)33(45)17-25(23)14-16-46)11-12-34(48)37(36)29-18-30-24(6-2)20-44(3)35(41(30,22-47)40(49)50-4)19-28-26-9-7-8-10-31(26)42-38(28)29/h5-12,25,29-30,33,35,42-43,46-48H,13-22H2,1-4H3/b23-5-,24-6-/t25-,29+,30+,33-,35-,41-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=C3C(=C(C=C4)O)[C@H]5C[C@@H]6/C(=C\C)/CN([C@H]([C@@]6(CO)C(=O)OC)CC7=C5NC8=CC=CC=C78)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients