methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID: 102146725
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1CC(C1CCC3CC4C(C)C5CCC(CC5C)CC4C3C1)C1CC3CCCCC3C1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@H][C@H]C[C@H]cccccc6)cCNCC[C@@H]C=C)c8[nH]%11)))/C=CC))/C6)))))))))))))ccC[C@@H]8NC/C/%10=C/C))))C))))cccccc6[nH]9 |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Vobasan alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC1CC(C1CCC3NC4C(C)C5CCN(CC5C)CC4C3C1)C1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N4O2 |
| Scaffold Graph Node Bond Level | C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4[nH]c5c(c4c3)CN3CCC(C(=C)C3)C5=C)CC1C2 |
| Inchi Key | GLSZNOAPWJGOTJ-VJVCOYPNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pseudovobparicine, pseudovobparicine (dimeric indole alkaloid) |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cC(=C)C, c[nH]c |
| Compound Name | methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Exact Mass | 600.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.346 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H44N4O2/c1-6-23-19-42(4)35-18-31-27-10-8-9-11-33(27)41-38(31)29(17-28(23)36(35)39(44)45-5)25-12-13-34-30(16-25)32-21-43-15-14-26(24(7-2)20-43)22(3)37(32)40-34/h6-13,16,26,28-29,35-36,40-41H,3,14-15,17-21H2,1-2,4-5H3/b23-6-,24-7-/t26-,28-,29+,35-,36-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@H]1C(=C)C3=C(C2)C4=C(N3)C=CC(=C4)[C@H]5C[C@@H]\6[C@@H]([C@H](CC7=C5NC8=CC=CC=C78)N(C/C6=C/C)C)C(=O)OC |
| 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 Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150