Macrocarpamine
PubChem CID: 5472477
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| Compound Synonyms | Macrocarpamine, methyl (8R,13E,14S,16S,17S,18S)-17-((E)-2-((1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo(10.7.1.02,10.04,9.013,18)icosa-2(10),4,6,8,16-pentaen-17-yl)ethenyl)-13-ethylidene-1,11-diazapentacyclo(12.3.1.02,7.08,17.011,16)octadeca-2,4,6-triene-18-carboxylate, methyl (8R,13E,14S,16S,17S,18S)-17-[(E)-2-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethenyl]-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate, NSC719264, CHEMBL1979029, NSC-719264, Q15426213 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CCCCC4C4CC1CC2C34CCC1CCCC2C3CC(CC12)C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H][C@]N6cccccc6[C@H]9CCN%13C/C/%17=C/C)))))))))))))))/C=C/C=COC[C@@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6)))))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Pleiocarpaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC3C4CCCCC4N4CC1CC2C34CCC1COCC2C3CC4C5CCCCC5NC4C(CC12)N3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (8R,13E,14S,16S,17S,18S)-17-[(E)-2-[(1S,12S,13R,18R)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethenyl]-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H46N4O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC3c4ccccc4N4CC1CC2C34C=CC1=COCC2C3Cc4c([nH]c5ccccc45)C(CC12)N3 |
| Inchi Key | NOKYQXVIWFQLED-HXCLOJFDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | macrocarpamine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, COC=C(C)/C=C/C, cN(C)C, cn(c)C |
| Compound Name | Macrocarpamine |
| Exact Mass | 642.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.357 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 642.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H46N4O3/c1-5-24-21-44-17-15-32-27-11-7-9-13-34(27)45-39(40(46)47-4)29(24)20-37(44)41(32,45)16-14-25-22-48-23-31-28(25)18-36-38-30(19-35(31)42(36)2)26-10-6-8-12-33(26)43(38)3/h5-14,16,22,28-29,31-32,35-37,39H,15,17-21,23H2,1-4H3/b16-14+,24-5-/t28-,29-,31+,32+,35-,36-,37-,39-,41-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@H]3C4=CC=CC=C4N5[C@@]3([C@@H]2C[C@@H]1[C@H]5C(=O)OC)/C=C/C6=COC[C@@H]7[C@H]6C[C@H]8C9=C(C[C@@H]7N8C)C1=CC=CC=C1N9C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172360481