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(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-10-yl pyridine-3-carboxylate
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ChemBase ID:
128538
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Molecular Formular:
C31H27N3O5
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Molecular Mass:
521.56318
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Monoisotopic Mass:
521.19507098
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SMILES and InChIs
SMILES:
O=C(O[C@H]1C=C[C@H]2[C@@H]3N(CC[C@]42c2c(O[C@@H]14)c(OC(=O)c1cccnc1)ccc2C3)CC=C)c1cccnc1
Canonical SMILES:
C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)OC(=O)c2cccnc2)c(cc1)OC(=O)c1cccnc1
InChI:
InChI=1S/C31H27N3O5/c1-2-14-34-15-11-31-22-8-10-25(38-30(36)21-6-4-13-33-18-21)28(31)39-27-24(9-7-19(26(27)31)16-23(22)34)37-29(35)20-5-3-12-32-17-20/h2-10,12-13,17-18,22-23,25,28H,1,11,14-16H2/t22-,23+,25-,28-,31-/m0/s1
InChIKey:
BFYWWTIGNJJAHF-LTQSXOHQSA-N
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Cite this record
CBID:128538 http://www.chembase.cn/molecule-128538.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-10-yl pyridine-3-carboxylate
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IUPAC Traditional name
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(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-10-yl pyridine-3-carboxylate
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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0.90789515
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LogD (pH = 7.4)
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2.6103551
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Log P
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3.9532628
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Molar Refractivity
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144.6153 cm3
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Polarizability
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55.52826 Å3
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Polar Surface Area
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90.85 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Legal Status
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Rx-only
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent