Prodoxorubicin

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₄H₃₃N₂O₁₄+

Molecular Weight

693.6 g/mol

InChI Key

CRAAMLLQOLTQQH-FZPBYKCVSA-O

1 2D Structure

Prodoxorubicin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-(dihydroxyamino)benzoyl]amino]-5-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-methoxy-5,6,11,12-tetraoxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]oxidanium

2.1.2 InChI

InChI=1S/C34H32N2O14/c1-14-28(39)19(35-33(44)15-6-8-16(9-7-15)36(46)47)10-23(49-14)50-21-12-34(45,22(38)13-37)11-18-25(21)32(43)27-26(30(18)41)29(40)17-4-3-5-20(48-2)24(17)31(27)42/h3-9,14,19,21,23,28,37,39,45-47H,10-13H2,1-2H3,(H,35,44)/p+1/t14-,19-,21-,23-,28+,34-/m0/s1

2.1.3 InChI Key

CRAAMLLQOLTQQH-FZPBYKCVSA-O

2.1.4 Canonical SMILES

CC1C(C(CC(O1)OC2CC(CC3=C2C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)C(=CC=C5)OC)(C(=O)C[OH2+])O)NC(=O)C6=CC=C(C=C6)N(O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=O)C4=C(C3=O)C(=O)C5=C(C4=O)C(=CC=C5)OC)(C(=O)C[OH2+])O)NC(=O)C6=CC=C(C=C6)N(O)O)O

2.2 Create Date

2015-12-17

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₃N₂O₁₄+
Molecular Weight	693.6 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	693.19317873 g/mol
Monoisotopic Mass	693.19317873 g/mol
Topological Polar Surface Area	227 Å²
Heavy Atom Count	50
Formal Charge	1
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1