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13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
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ChemBase ID:
106029
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Molecular Formular:
C29H40N2O9
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Molecular Mass:
560.6359
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Monoisotopic Mass:
560.27338087
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SMILES and InChIs
SMILES:
COC1CC(C)CC2=C(OC)C(=O)C=C(NC(=O)/C(=C\C=C\C(OC)C(OC(=O)N)/C(=C/C(C)C1O)/C)/C)C2=O
Canonical SMILES:
COC1CC(C)CC2=C(OC)C(=O)C=C(C2=O)NC(=O)/C(=C\C=C\C(C(/C(=C/C(C1O)C)/C)OC(=O)N)OC)/C
InChI:
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)
InChIKey:
QTQAWLPCGQOSGP-UHFFFAOYSA-N
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Cite this record
CBID:106029 http://www.chembase.cn/molecule-106029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
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IUPAC Traditional name
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13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
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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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.766906
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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2.1511946
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LogD (pH = 7.4)
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2.151193
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Log P
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2.1511946
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Molar Refractivity
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152.6793 cm3
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Polarizability
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57.511158 Å3
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Polar Surface Area
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163.48 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
MP Biomedicals -
02195994
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From Streptomyces hygroscopius Purity: >95% Benzoquinoid antibiotic which is a potent inhibitor of pp60src tyrosine kinase and c-myc gene expression in murine lymphoblastoma cells. |
PATENTS
PATENTS
PubChem Patent
Google Patent