(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid

C12H21NO9 — CID 59366497

IUPAC(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
SMILESCOC(CC(=O)C(=O)O)[C@@H](NC(C)=O)[C@H](O)C(O)C(O)CO
InChIInChI=1S/C12H21NO9/c1-5(15)13-9(11(19)10(18)7(17)4-14)8(22-2)3-6(16)12(20)21/h7-11,14,17-19H,3-4H2,1-2H3,(H,13,15)(H,20,21)/t7?,8?,9-,10?,11+/m1/s1
InChIKeyUWTCTIMOBMXPCE-SDBDODODSA-N
MW323.30 g/mol
LogP-3.38
Rot. Bonds10

About (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid

(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid (PubChem CID 59366497) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid.

Molecular Properties

Compound Name(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
PubChem CID59366497
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
SMILESCOC(CC(=O)C(=O)O)[C@@H](NC(C)=O)[C@H](O)C(O)C(O)CO
InChIInChI=1S/C12H21NO9/c1-5(15)13-9(11(19)10(18)7(17)4-14)8(22-2)3-6(16)12(20)21/h7-11,14,17-19H,3-4H2,1-2H3,(H,13,15)(H,20,21)/t7?,8?,9-,10?,11+/m1/s1
InChIKeyUWTCTIMOBMXPCE-SDBDODODSA-N
XLogP-3.38
TPSA173.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 5-3.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
CID 87655537
4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
CID 135306451
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
CID 15548827
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
CID 140685415
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 100931509
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 67356128
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid?
The IUPAC name of (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid (CID 59366497) is (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid.
What is the SMILES notation for (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid?
The canonical SMILES for (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid is COC(CC(=O)C(=O)O)[C@@H](NC(C)=O)[C@H](O)C(O)C(O)CO.
What is the InChIKey of (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid?
The InChIKey is UWTCTIMOBMXPCE-SDBDODODSA-N. The full InChI is InChI=1S/C12H21NO9/c1-5(15)13-9(11(19)10(18)7(17)4-14)8(22-2)3-6(16)12(20)21/h7-11,14,17-19H,3-4H2,1-2H3,(H,13,15)(H,20,21)/t7?,8?,9-,10?,11+/m1/s1.
What are the key properties of (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid?
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid has a molecular weight of 323.30 g/mol, XLogP of -3.38, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid is sourced from PubChem (CID 59366497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).