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Naprod Bleomycin Hydrochloride

Synopsis

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Chemistry

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Also known as: Bleomycin hydrochloride, 67763-87-5

Molecular Formula

C₅₅H₈₄ClN₁₇O₂₁S₃

Molecular Weight

1451.0 g/mol

InChI Key

BODDZCXQPQPRES-UHFFFAOYSA-N

1 2D Structure

Bleomycin Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;chloride

2.1.2 InChI

InChI=1S/C55H83N17O21S3.ClH/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);1H

2.1.3 InChI Key

BODDZCXQPQPRES-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Bleomycin Hydrochloride

2. 67763-87-5

2.3 Create Date

2014-06-09

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₈₄ClN₁₇O₂₁S₃
Molecular Weight	1451.0 g/mol
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	36
Exact Mass	1449.4878340 g/mol
Monoisotopic Mass	1449.4878340 g/mol
Topological Polar Surface Area	685 Å²
Heavy Atom Count	97
Formal Charge	0
Complexity	2580
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	19
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2