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Chemistry

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Also known as: Aldoxorubicin hydrochloride, Hy-16261b, Cs-0077171, Q27288392

Molecular Formula

C₃₇H₄₃ClN₄O₁₃

Molecular Weight

787.2 g/mol

InChI Key

NGKHWQPYPXRQTM-DYFPQNABSA-N

1 2D Structure

Aldoxorubicin HCl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;hydrochloride

2.1.2 InChI

InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23-;/t17-,20-,22-,27-,32+,37-;/m0./s1

2.1.3 InChI Key

NGKHWQPYPXRQTM-DYFPQNABSA-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(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O.Cl

2.1.5 Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N\NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Aldoxorubicin Hydrochloride

2. Hy-16261b

3. Cs-0077171

4. Q27288392

2.3 Create Date

2017-09-12

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₄₃ClN₄O₁₃
Molecular Weight	787.2 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	12
Exact Mass	786.2515151 g/mol
Monoisotopic Mass	786.2515151 g/mol
Topological Polar Surface Area	268 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1510
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2