dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate
PubChem CID: 102079780
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CC2C(CC3CC5CC6C7CC8CC6(CCC7CC86CC6)C5CC32)CC14 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | C/C=CCNCCCCC8CCC96NC)cc9cccc6)cco5)cccc6)CCCNCC6N9C)))CCC8C=O)OC))))CC6)OC3C))))))))))))))))))))))))))C=O)OC |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CC2C(CC14)OC1CC3NC4C5CC6CC4(CCN5CC64CO4)C3CC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H48N4O6 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CCC23Nc1cc2c(cc14)oc1cc3c(cc12)C12CCN4CC5(CO5)C(CC4C1N3)C2 |
| Inchi Key | GCALWROHTSRPCZ-QPJQQBGISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pelankine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, CN(C)C, COC(C)=O, cN(C)C, cN(C)C(C)(C)N(C)C, coc |
| Compound Name | dimethyl (13Z)-13-ethylidene-3',8,26-trimethylspiro[22-oxa-8,15,26,33-tetrazaundecacyclo[28.5.1.112,18.01,27.02,25.04,23.05,21.07,19.09,15.09,18.028,33]heptatriaconta-2(25),3,5,7(19),20,23-hexaene-31,2'-oxirane]-36,37-dicarboxylate |
| Exact Mass | 704.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.357 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 704.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C42H48N4O6/c1-7-22-19-46-13-11-40-27-17-32-25(15-30(27)44(4)42(40,46)9-8-23(22)34(40)37(47)49-5)24-14-26-29(18-33(24)51-32)43(3)36-31-16-28-35(38(48)50-6)39(26,36)10-12-45(31)20-41(28)21(2)52-41/h7,14-15,17-18,21,23,28,31,34-36H,8-13,16,19-20H2,1-6H3/b22-7+ |
| Smiles | C/C=C/1\CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C6C(=C5)C7=CC8=C(C=C7O6)N(C9C81CCN2C9CC(C1C(=O)OC)C1(C2)C(O1)C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075