methyl (2R,5R,6S,8S,9S,10R)-14-[(1R,9S,12R,13Z,18R)-13-ethylidene-4-methoxy-18-methoxycarbonyl-6-methyl-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: 100933831
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| 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@]96Ncc9cccc6C))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 | 58.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5C(CC6C7CNC5C6OC7)C3C2)CCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| 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-methyl-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 | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H56N4O8 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CCC23Nc1cc(-c2ccc3[nH]c5c(c3c2)CC2C3CNC5C2OC3)ccc14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZBMAEUURAGYOB-NUPMTUBOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5869565217391305 |
| Logs | -6.416 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.314 |
| Synonyms | vingramine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC(=O)N(C)C, COC, COC(C)=O, cN[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-methyl-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 | 792.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.41 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 793.0 |
| 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 | -7.503818110344827 |
| Inchi | InChI=1S/C46H56N4O8/c1-11-24-19-49-15-14-45-29-17-32(55-8)33(22(4)38(29)47-46(45,49)13-12-25(24)37(45)44(53)57-10)27-16-26-30(18-31(27)54-7)48(6)39-34(26)36(43(52)56-9)35-28-20-50(42(51)21(2)3)40(39)41(35)58-23(28)5/h11,16-18,21,23,25,28,35-37,40-41,47H,12-15,19-20H2,1-10H3/b24-11+/t23-,25-,28+,35-,36-,37-,40+,41-,45-,46-/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@H]3C(=O)OC)NC5=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 |
| 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