chempirical

Catharanthine tartrate

C46H54N4O10CAS 4168-17-6822.96 g/mol

Open in Covalent MOL file
NNHOONNHOOOOHOHOHOOH
AlcoholAlkeneCarboxylic acidEsterTertiary amine

Properties

Molecular formula
C46H54N4O10
Molar mass
822.96 g/mol
Exact mass
822.3840 Da
logP
4.23Crippen estimate
Polar surface area
205.7 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
7
Stereocentres
R, R, R, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4168-17-6
SMILES
CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChIKey
OXIDCVCPXUNSCI-DWGLLIDUSA-N
InChI
InChI=1S/2C21H24N2O2.C4H6O6/c2*1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;5-1(3(7)8)2(6)4(9)10/h2*4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*13-,19+,21-;1-,2-/m001/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Catharanthine hemitartrate

Work with Catharanthine tartrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Catharanthine2468-21-5Free base Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt Choline bitartrate87-67-2Salt

Similar compounds

Yohimbine146-48-536 % similar Anhydrovinblastine38390-45-336 % similar Ajmalicine483-04-535 % similar Rauwolscine hydrochloride6211-32-135 % similar Tetrahydroalstonine6474-90-435 % similar Yohimbine hydrochloride65-19-035 % similar Geissoschizine methyl ether60314-89-835 % similar Hirsuteine35467-43-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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