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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 55721-31-8, Sr-05000002207, Akos026749973, Sr-05000002207-2, Sr-05000002207-4

Molecular Formula

C₄₂H₇₀NaO₁₁+

Molecular Weight

774.0 g/mol

InChI Key

YPZYGIQXBGHDBH-UZHRAPRISA-N

1 2D Structure

Sodium Salinomycin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

2.1.2 InChI

InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/q;+1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;/m0./s1

2.1.3 InChI Key

YPZYGIQXBGHDBH-UZHRAPRISA-N

2.1.4 Canonical SMILES

CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O.[Na+]

2.1.5 Isomeric SMILES

CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55721-31-8

2. Sr-05000002207

3. Akos026749973

4. Sr-05000002207-2

5. Sr-05000002207-4

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₇₀NaO₁₁+
Molecular Weight	774.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	773.48158233 g/mol
Monoisotopic Mass	773.48158233 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	54
Formal Charge	1
Complexity	1320
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2