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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2-((4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-(((2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-(((2r,5s,6r)-5-hydroxy-4,4,6-trimethyltetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl)acetaldehyde 2,3-dihydroxysuccinate, Einecs 253-442-3, Unii-ipn75md9dr, Ipn75md9dr, Kitasamycin tartrate [jan], Leucomycin, (r-(r*,r*))-2,3-dihydroxybutanedioate (salt)

Molecular Formula

C₄₀H₆₇NO₁₈

Molecular Weight

850.0 g/mol

InChI Key

LCDBILLRZFJKMN-RKYMYSRXSA-N

1 2D Structure

Kitasamycin Tartrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxybutanedioic acid;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2.1.2 InChI

InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)/b11-10+,14-12+;/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+;/m1./s1

2.1.3 InChI Key

LCDBILLRZFJKMN-RKYMYSRXSA-N

2.1.4 Canonical SMILES

CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]3CC([C@@H]([C@H](O3)C)O)(C)C)N(C)C)O)CC=O)C)O.C(C(C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-((4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-(((2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-(((2r,5s,6r)-5-hydroxy-4,4,6-trimethyltetrahydro-2h-pyran-2-yl)oxy)-6-methyltetrahydro-2h-pyran-2-yl)oxy)-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl)acetaldehyde 2,3-dihydroxysuccinate

2. Einecs 253-442-3

3. Unii-ipn75md9dr

4. Ipn75md9dr

5. Kitasamycin Tartrate [jan]

6. Leucomycin, (r-(r*,r*))-2,3-dihydroxybutanedioate (salt)

7. 2,3-dihydroxybutanedioic Acid;2-[(4r,5s,6s,7r,9r,10r,11e,13e,16r)-6-[(2s,3r,4r,5s,6r)-4-(dimethylamino)-3-hydroxy-5-[(2r,5s,6r)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₆₇NO₁₈
Molecular Weight	850.0 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	11
Exact Mass	849.43581429 g/mol
Monoisotopic Mass	849.43581429 g/mol
Topological Polar Surface Area	289 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2