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1-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea

HCID 422288
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Basic information

CAS
39011-77-3
Standard SMILES
CNC(=O)NC1CC(OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
InChIKey
DEUJFSHDULNKBF-UHFFFAOYSA-N
Molecular formula
C29H32N2O11
Average molar mass
584.6 g/mol
Monoisotopic mass
584.20060984

Names & identifiers

Preferred name
1-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea
IUPAC
1-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea

Names & synonyms

39011-77-3NSC143112N-(Methylcarbamoyl)daunomycin1-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylureaDTXSID30329650Daunomycin, N-(methylcarbamoyl)-NSC-1431123-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(methylcarbamoyl)amino]hexopyranoside

Database identifiers

CAS
39011-77-3
PubChem CID
422288
DTXSID
DTXSID30329650

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
201 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
11
Rotatable bonds
5
Heavy atoms
42
Formal charge
0
Complexity
1,090

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