methyl (1S,3'S,12R,14S,15R,16S,19S)-12-[(2R,3E,5R,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-8-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
PubChem CID: 137644588
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4087014 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,3'S,12R,14S,15R,16S,19S)-12-[(2R,3E,5R,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-8-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C42H51N4O6+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIGSHRJIOMTGLF-CSJIKXFCSA-O |
| Fcsp3 | 0.5476190476190477 |
| Logs | -1.387 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.75 |
| Compound Name | methyl (1S,3'S,12R,14S,15R,16S,19S)-12-[(2R,3E,5R,12bS)-3-ethylidene-9-hydroxy-2-(2-hydroxyethyl)-5-methyl-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-8-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 707.381 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 707.381 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 707.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.561684246153846 |
| Inchi | InChI=1S/C42H50N4O6/c1-6-23-20-46(4)15-13-26-35-30(44-38(26)31(46)17-24(23)14-16-47)11-12-32(48)36(35)28-18-33-41(40(49)50-5)21-51-39(42(33)22(2)52-42)45(3)34(41)19-27-25-9-7-8-10-29(25)43-37(27)28/h6-12,22,24,28,31,33-34,39,43-44,47H,13-21H2,1-5H3/p+1/b23-6-/t22-,24-,28+,31-,33-,34-,39-,41-,42-,46+/m0/s1 |
| Smiles | C/C=C\1/C[N@+]2(CCC3=C([C@@H]2C[C@@H]1CCO)NC4=C3C(=C(C=C4)O)[C@H]5C[C@H]6[C@]7(CO[C@@H]([C@]68[C@@H](O8)C)N([C@H]7CC9=C5NC1=CC=CC=C91)C)C(=O)OC)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients