1-[(12S,13R,18R)-7-[[(12S,13R,18R)-16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone
PubChem CID: 102069292
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC2CC2C3CC(CC4CCCC5C6CC(CC45)C4CC5CCCCC5C4C6)CCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6CC[C@@H]CCN[C@H][C@@H]6COC%10C)O)))))Ccc6nC)cc5cccc6)))))))))))C)))))))))ccn5C))CC[C@@H][C@H][C@H]C8)N6C)))COC=C6C=O)C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4C(CC5CCC6NC7C8CC9CCOCC9C(CC7C6C5)N8)COCC4C(CC21)N3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(12S,13R,18R)-7-[[(12S,13R,18R)-16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H52N4O5 |
| Scaffold Graph Node Bond Level | C1=CC2CC3NC(Cc4c3[nH]c3ccc(CC5COCC6C7Cc8c([nH]c9ccccc89)C(CC56)N7)cc43)C2CO1 |
| Inchi Key | JGXFRVOHTXTCCH-BKNHQHATSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | macralstonine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC(C)(C)O, COC=C(C)C(C)=O, cOC, cn(c)C |
| Compound Name | 1-[(12S,13R,18R)-7-[[(12S,13R,18R)-16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethanone |
| Exact Mass | 704.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 704.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33?,35-,36-,38?,39?,43?/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1CC3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C(=C5)CC6[C@@H]7CC8C9=C(C[C@@H]([C@@H]7COC6(C)O)N8C)C1=CC=CC=C1N9C)OC |
| 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 Macrophylla (Plant) Rel Props:Reference:ISBN:9788172360481