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(1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene
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ChemBase ID:
306005
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Molecular Formular:
C21H26N2O2
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Molecular Mass:
338.44334
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Monoisotopic Mass:
338.19942808
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c(n2OC)[C@@H]2C[C@@H]3/C(=C/C)/CN([C@@H](C1)C3CO2)C
Canonical SMILES:
C/C=C/1\CN(C)[C@@H]2C3[C@@H]1C[C@H](OC3)c1c(C2)c2c(n1OC)cccc2
InChI:
InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20+/m1/s1
InChIKey:
WZEYGSAJRPIRJA-WNVLZHRLSA-N
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Cite this record
CBID:306005 http://www.chembase.cn/molecule-306005.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene
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IUPAC Traditional name
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(1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene
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Synonyms
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N-Methoxyanhydrovobasinediol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.15361983
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LogD (pH = 7.4)
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1.9091798
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Log P
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2.5572295
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Molar Refractivity
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101.7296 cm3
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Polarizability
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39.890507 Å3
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Polar Surface Area
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26.63 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent