methyl (1R,14R,15R,18S,19R,20S)-14-[(2S,3R,12bS)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID: 101615678
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,14R,15R,18S,19R,20S)-14-[(2S,3R,12bS)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C43H52N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJJIVLXZRLRBDB-QPXBKICLSA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -4.023 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.918 |
| Compound Name | methyl (1R,14R,15R,18S,19R,20S)-14-[(2S,3R,12bS)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-9-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.379 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.379 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 752.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.529717618181818 |
| Inchi | InChI=1S/C43H52N4O8/c1-5-21-19-46-15-13-24-36-30(45-38(24)31(46)17-26(21)28(20-53-2)42(51)54-3)11-9-25(41(36)50)40-22-10-12-34(49)37(43(52)55-4)27(22)18-32-39-23(14-16-47(32)40)35-29(44-39)7-6-8-33(35)48/h6-9,11,20-22,26-27,31-32,34,37,40,44-45,48-50H,5,10,12-19H2,1-4H3/b28-20+/t21-,22+,26-,27-,31-,32+,34-,37+,40+/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=C(C=C4)[C@H]5[C@@H]6CC[C@@H]([C@@H]([C@H]6C[C@H]7N5CCC8=C7NC9=C8C(=CC=C9)O)C(=O)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients