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44D : Summary

Code

44D

One-letter code

X

Molecule name

7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE

Synonyms

4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-O-(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)-2,6-dideoxy-alpha-L-lyxo-hexopyranoside
OpenEye OEToolkits 1.5.0 (7S,9S)-7-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione

Formula

C32 H37 N O13

Formal charge

0

Molecular weight

643.635 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(O)c6c(c(O)c1C(=O)c3ccccc23)CC(O)(C(=O)CO)CC6OC5OC(C(OC4OC(C)C(O)C(N)C4)C(O)C5)C
SMILES CACTVS 3.341 C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2[CH](C)O[CH](C[CH]2O)O[CH]3C[C](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(Cc4c3c(c5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=O)CO)O)C)N)O
Canonical SMILES CACTVS 3.341 C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]2[C@H](C)O[C@H](C[C@@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6ccccc6C(=O)c5c(O)c34)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)O[C@H]3C[C@@](Cc4c3c(c5c(c4O)C(=O)c6ccccc6C5=O)O)(C(=O)CO)O)C)N)O

IUPAC InChI

InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1

IUPAC InChI key

VQHRZZISQVWPLK-UIRGBLDSSA-N
44D

wwPDB Information

Atom count

83 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned