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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
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ChemBase ID:
200256
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Molecular Formular:
C30H28N2O6
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Molecular Mass:
512.55312
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Monoisotopic Mass:
512.19473663
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(oc3c1CCCC3)c2C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C30H28N2O6/c1-15-20-12-22-19-8-4-6-10-25(19)37-28(22)16(2)27(20)38-30(36)21(15)13-26(33)32-24(29(34)35)11-17-14-31-23-9-5-3-7-18(17)23/h3,5,7,9,12,14,24,31H,4,6,8,10-11,13H2,1-2H3,(H,32,33)(H,34,35)/t24-/m0/s1
InChIKey:
HJFXGFFHWITKOZ-DEOSSOPVSA-N
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Cite this record
CBID:200256 http://www.chembase.cn/molecule-200256.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
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IUPAC Traditional name
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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6460454
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.8591735
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LogD (pH = 7.4)
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1.3836817
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Log P
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4.7100935
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Molar Refractivity
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140.853 cm3
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Polarizability
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55.878983 Å3
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Polar Surface Area
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121.63 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent