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2468-21-5 molecular structure
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methyl (1R,15R,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

ChemBase ID: 312771
Molecular Formular: C21H24N2O2
Molecular Mass: 336.42746
Monoisotopic Mass: 336.18377802
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@@]2([C@@H]3N(CC1)C[C@H](C2)C=C3CC)C(=O)OC
Canonical SMILES:
CCC1=C[C@@H]2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
InChI:
InChI=1S/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
InChIKey:
CMKFQVZJOWHHDV-NQZBTDCJSA-N

Cite this record

CBID:312771 http://www.chembase.cn/molecule-312771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,15R,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
IUPAC Traditional name
methyl (1R,15R,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
Synonyms
Catharanthine
CAS Number
2468-21-5

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3202 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.37115  H Acceptors
H Donor LogD (pH = 5.5) 1.2133898 
LogD (pH = 7.4) 2.8449984  Log P 3.191243 
Molar Refractivity 98.7115 cm3 Polarizability 39.27758 Å3
Polar Surface Area 45.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

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