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(2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid
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ChemBase ID:
127198
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Molecular Formular:
C30H19NO9
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Molecular Mass:
537.47316
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Monoisotopic Mass:
537.10598119
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SMILES and InChIs
SMILES:
C[C@H]1C(=C([C@H]2C#CC=CC#C[C@@H]3[C@@]41[C@]2(O4)c1cc(c2c(c1N3)C(=O)c1c(ccc(c1C2=O)O)O)O)OC)C(=O)O
Canonical SMILES:
COC1=C(C(=O)O)[C@H](C)[C@]23[C@]4([C@@H]1C#CC=CC#C[C@H]3Nc1c4cc(O)c3c1C(=O)c1c(C3=O)c(O)ccc1O)O2
InChI:
InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/t12-,13+,18-,29-,30+/m0/s1
InChIKey:
AFMYMMXSQGUCBK-NIHMTDANSA-N
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Cite this record
CBID:127198 http://www.chembase.cn/molecule-127198.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid
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IUPAC Traditional name
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(2R,4S,5S,8R,15S)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid
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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
Acid pKa
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3.3683228
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H Acceptors
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10
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H Donor
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5
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LogD (pH = 5.5)
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2.6608746
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LogD (pH = 7.4)
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1.3679999
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Log P
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4.7787056
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Molar Refractivity
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144.1659 cm3
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Polarizability
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52.14825 Å3
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Polar Surface Area
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165.92 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Safety Statements
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R
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent