methyl (1S,12R,14R,15E,18S)-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]-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: 137651520
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| Compound Synonyms | CHEMBL4079153 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-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]-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 | C42H53N4O5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWPQDXAOVDLHRR-CVTPMETNSA-O |
| Fcsp3 | 0.5 |
| Logs | -1.295 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.238 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-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]-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 | 693.402 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 693.402 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 693.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.338412270588236 |
| Inchi | InChI=1S/C42H52N4O5/c1-6-24-21-45(3)36-20-29-27-10-8-9-11-32(27)43-39(29)30(19-31(24)42(36,23-48)41(50)51-5)38-35(49)13-12-33-37(38)28-14-16-46(4)22-25(7-2)26(15-17-47)18-34(46)40(28)44-33/h6-13,26,30-31,34,36,43-44,47-48H,14-23H2,1-5H3/p+1/b24-6-,25-7-/t26-,30+,31+,34-,36-,42-,46+/m0/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@H]1[C@]2(CO)C(=O)OC)C4=C(C=CC5=C4C6=C(N5)[C@@H]7C[C@@H](/C(=C\C)/C[N@+]7(CC6)C)CCO)O)NC8=CC=CC=C38)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