methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
PubChem CID: 53486123
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| Compound Synonyms | Catharanthine sulfate, W-60400 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate, sulfuric acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H26N2O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULBHCCBAHJWZET-SADKPMMYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.099 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.471 |
| Compound Name | methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate, sulfuric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.151 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0161868000000007 |
| Inchi | InChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18, 1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3, (H2,1,2,3,4)/t13?,19-,21+, /m1./s1 |
| Smiles | CCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients