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(3-{[7-Butyl-4,9-dimethyl-8-(4-methyl-2-oxopentyl)-2,6-dioxo-1,5-dioxonan-3-yl](methyl)carbamoyl}-2-hydroxyphenyl)methanimidic acid

HCID 44149481
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Basic information

CAS
1362-89-6
Standard SMILES
CCCC[C@H]1C(=O)OC(C)C(N(C)C(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1CC(=O)CC(C)C
InChIKey
BCJWHMFDQMMITC-LHYOEDHJSA-N
Molecular formula
C28H40N2O8
Average molar mass
532.6 g/mol
Monoisotopic mass
532.27846624

Names & identifiers

Preferred name
(3-{[7-Butyl-4,9-dimethyl-8-(4-methyl-2-oxopentyl)-2,6-dioxo-1,5-dioxonan-3-yl](methyl)carbamoyl}-2-hydroxyphenyl)methanimidic acid
IUPAC
N-[(6S,7S,8R)-8-butyl-2,6-dimethyl-7-(4-methyl-2-oxopentyl)-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxy-N-methylbenzamide
English name
Blastomycin
Molecular weight
0

Names & synonyms

DTXSID30929295(3-{[7-Butyl-4,9-dimethyl-8-(4-methyl-2-oxopentyl)-2,6-dioxo-1,5-dioxonan-3-yl](methyl)carbamoyl}-2-hydroxyphenyl)methanimidic acid1362-89-6(3-{[(7R,8S,9S)-7-Butyl-4,9-dimethyl-8-(4-methyl-2-oxopentyl)-2,6-dioxo-1,5-dioxonan-3-yl](methyl)carbamoyl}-2-hydroxyphenyl)methanimidic acidBlastomycinBlastomycin [nf xiv]

Database identifiers

CAS
1362-89-6
PubChem CID
44149481
DTXSID
DTXSID30929295

Properties

Computed structural propertiesFilling in

XLogP
4.4
Topological polar surface area
139 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
10
Heavy atoms
38
Formal charge
0
Complexity
847

Physicochemical properties

FDA UNII
7 JMI3P2Y5R · 7JMI3P2Y5R

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Compound notes

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