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Synopsis

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Chemistry

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Also known as: Cerubidine - daunorubicin hcl -rubidomycin hcl)

Molecular Formula

C₂₇H₃₀ClNO₁₀

Molecular Weight

564.0 g/mol

InChI Key

GUGHGUXZJWAIAS-NSXGZEMYSA-N

1 2D Structure

Cerubidine - Daunorubicin HCl -Rubidomycin HCl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

2.1.2 InChI

InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10?,14?,16-,17?,22?,27+;/m0./s1

2.1.3 InChI Key

GUGHGUXZJWAIAS-NSXGZEMYSA-N

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl

2.1.5 Isomeric SMILES

CC1C(C(CC(O1)O[C@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cerubidine - Daunorubicin Hcl -rubidomycin Hcl)

2.3 Create Date

2012-06-29

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀ClNO₁₀
Molecular Weight	564.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	563.1558238 g/mol
Monoisotopic Mass	563.1558238 g/mol
Topological Polar Surface Area	186 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	960
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Cerubidine - Daunorubicin HCl -Rubidomycin HCl

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