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124412-57-3 molecular structure
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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

ChemBase ID: 127198
Molecular Formular: C30H19NO9
Molecular Mass: 537.47316
Monoisotopic Mass: 537.10598119
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

Cite this record

CBID:127198 http://www.chembase.cn/molecule-127198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
Dynemicin A
CAS Number
124412-57-3
PubChem SID
162221520
PubChem CID
10030135
Chemspider ID
8205706
Wikipedia Title
Dynemicin_A

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3683228  H Acceptors 10 
H Donor LogD (pH = 5.5) 2.6608746 
LogD (pH = 7.4) 1.3679999  Log P 4.7787056 
Molar Refractivity 144.1659 cm3 Polarizability 52.14825 Å3
Polar Surface Area 165.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Safety Statements
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DETAILS

DETAILS

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