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CAS 1234990-04-5 manufacturers and suppliers on PharmaCompass

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(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione
Also known as: 1234990-04-5, Schembl5465347, Act05297, Amy14334, Zinc48056554, Akos015920488
Molecular Formula
C11H16O7
Molecular Weight
260.24  g/mol
InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N

1 2D Structure

(4S,5R)-4-acetyl-4,5-dihydroxy-5-((R)-1-hydroxyethyl)heptane-2,3,6-trione

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
2.1.2 InChI
InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1
2.1.3 InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N
2.1.4 Canonical SMILES
CC(C(C(=O)C)(C(C(=O)C)(C(=O)C(=O)C)O)O)O
2.1.5 Isomeric SMILES
C[C@H]([C@](C(=O)C)([C@](C(=O)C)(C(=O)C(=O)C)O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1234990-04-5

2. Schembl5465347

3. Act05297

4. Amy14334

5. Zinc48056554

6. Akos015920488

7. Ds-1559

2.3 Create Date
2011-06-21
3 Chemical and Physical Properties
Molecular Weight 260.24 g/mol
Molecular Formula C11H16O7
XLogP3-2.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass260.08960285 g/mol
Monoisotopic Mass260.08960285 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count18
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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