methyl (2R,5R,6S,8S,9S,10R)-14-[(1R,9S,12R,13Z,18R)-13-ethylidene-4-methoxy-18-methoxycarbonyl-6,8-dimethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-5-yl]-15-methoxy-6,18-dimethyl-3-(2-methylpropanoyl)-7-oxa-3,18-diazapentacyclo[9.7.0.02,8.05,9.012,17]octadeca-1(11),12,14,16-tetraene-10-carboxylate
PubChem CID: 100933832
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5C(CC6C7CCC6C5CC7)C3C2)CCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCNCC[C@][C@@H][C@H]8CC[C@@]96NC)cc9cccc6C))cccc[C@H]C=O)OC)))[C@@H][C@@H]CN[C@H]c8nc%11cc%15OC)))))C)))[C@H]6O[C@H]7C)))))C=O)CC)C)))))))))))))OC)))))))))))C=O)OC |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5C(CC6C7CNC5C6OC7)C3C2)CCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2R,5R,6S,8S,9S,10R)-14-[(1R,9S,12R,13Z,18R)-13-ethylidene-4-methoxy-18-methoxycarbonyl-6,8-dimethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-5-yl]-15-methoxy-6,18-dimethyl-3-(2-methylpropanoyl)-7-oxa-3,18-diazapentacyclo[9.7.0.02,8.05,9.012,17]octadeca-1(11),12,14,16-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H58N4O8 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CCC23Nc1cc(-c2ccc3[nH]c5c(c3c2)CC2C3CNC5C2OC3)ccc14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHCRCOKIINJIEP-HNMUMXCFSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.5957446808510638 |
| Logs | -6.587 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.378 |
| Synonyms | methylvingramine |
| Esol Class | Insoluble |
| Functional Groups | C/C=C(C)C, CC(=O)N(C)C, COC, COC(C)=O, cN(C)[C@@](C)(C)N(C)C, cOC, cn(c)C |
| Compound Name | methyl (2R,5R,6S,8S,9S,10R)-14-[(1R,9S,12R,13Z,18R)-13-ethylidene-4-methoxy-18-methoxycarbonyl-6,8-dimethyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-5-yl]-15-methoxy-6,18-dimethyl-3-(2-methylpropanoyl)-7-oxa-3,18-diazapentacyclo[9.7.0.02,8.05,9.012,17]octadeca-1(11),12,14,16-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 806.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 806.425 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 807.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.66944179322034 |
| Inchi | InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C(C(=C(C=C45)OC)C6=C(C=C7C(=C6)C8=C(N7C)[C@@H]9[C@@H]1[C@H]([C@H]8C(=O)OC)[C@H](CN9C(=O)C(C)C)[C@@H](O1)C)OC)C)C |
| Nring | 11.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all