methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 56841094
Connections displayed (default: 10).
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| Compound Synonyms | BRN 0605169, NSC 94039, 2',19'-Secovincaleukoblastine, 4',5'-didehydro-4'-deoxy-2',19'-dioxo- |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C46H54N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLFYPJRLOIHTCM-KKILOKFGSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.61 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.863 |
| Compound Name | methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.384 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.253527200000002 |
| Inchi | InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44?,45-,46-/m0/s1 |
| Smiles | CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)C56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients