methyl (1R,12S,19R)-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 102090416
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCC2CCCC2C1 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C)))))cccc6 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12S,19R)-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32N2O7 |
| Scaffold Graph Node Bond Level | O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccc2c(c1)OCO2 |
| Inchi Key | YBIKFMPJKNFTQC-PTWHGLQUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | echitoserpidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | methyl (1R,12S,19R)-12-[(1R)-1-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Exact Mass | 532.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H32N2O7/c1-17(39-26(33)18-13-22(35-2)24-23(14-18)37-16-38-24)29-9-6-11-32-12-10-30(28(29)32)20-7-4-5-8-21(20)31-25(30)19(15-29)27(34)36-3/h4-5,7-8,13-14,17,28,31H,6,9-12,15-16H2,1-3H3/t17-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]([C@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C6=CC7=C(C(=C6)OC)OCO7 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9788172360481