methyl (9R,10R)-12-ethyl-4-[(13S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 5316334
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2 |
| Np Classifier Class | Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | COcccN[C@@H]Cc5cc9[C@]CCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CC[C@]9O)C=O)OC)))))CC))C=CC6 |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Vinca alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (9R,10R)-12-ethyl-4-[(13S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H54N4O7 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUQXBNZTRXACHI-IVKXJRDDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5813953488372093 |
| Logs | -4.232 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.635 |
| Synonyms | 17-desacetoxyvinblastine, 4-deacetoxyvinblastine, 4-desacetoxyvinblastine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CN(C)C, CO, COC(C)=O, cNC, cOC, c[nH]c |
| Compound Name | methyl (9R,10R)-12-ethyl-4-[(13S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.399 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 738.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.707096755555556 |
| Inchi | InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-25H2,1-5H3/t26?,35-,36?,39?,40?,41?,42+,43-/m1/s1 |
| Smiles | CCC1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C[C@@]([C@@H]8N6)(C(=O)OC)O)(C=CC9)CC)OC)C(=O)OC)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:npass_chem_all