methyl (1S,12R,14R,15E,18S)-12-[(2R,3R,12bS)-3-ethyl-9-hydroxy-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-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: 137634097
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| Compound Synonyms | CHEMBL4065581 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-12-[(2R,3R,12bS)-3-ethyl-9-hydroxy-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-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 | 4.5 |
| Molecular Formula | C41H52N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXWFYLNLCAWNEO-UEMXABBRSA-N |
| Fcsp3 | 0.5365853658536586 |
| Logs | -3.911 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.399 |
| Compound Name | methyl (1S,12R,14R,15E,18S)-12-[(2R,3R,12bS)-3-ethyl-9-hydroxy-2-(2-hydroxyethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-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 | 680.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 680.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.726118000000002 |
| Inchi | InChI=1S/C41H52N4O5/c1-5-23-21-45-13-11-27-28-18-36(48)29(17-34(28)43-39(27)35(45)15-25(23)12-14-46)30-16-32-24(6-2)20-44(3)37(41(32,22-47)40(49)50-4)19-31-26-9-7-8-10-33(26)42-38(30)31/h6-10,17-18,23,25,30,32,35,37,42-43,46-48H,5,11-16,19-22H2,1-4H3/b24-6-/t23-,25-,30+,32+,35-,37-,41-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC(=C(C=C34)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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients