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

C14H23NO11 — CID 140685415

IUPAC(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)COC(=O)C(C)O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C14H23NO11/c1-5(16)14(25)26-4-9(20)11(21)12(22)10(15-6(2)17)7(18)3-8(19)13(23)24/h5,7,9-12,16,18,20-22H,3-4H2,1-2H3,(H,15,17)(H,23,24)/t5?,7-,9+,10+,11+,12+/m0/s1
InChIKeyFCRQMQAEQSGJHM-KSKMMIOASA-N
MW381.33 g/mol
LogP-4.10
Rot. Bonds11

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

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid (PubChem CID 140685415) has the molecular formula C14H23NO11 and a molecular weight of 381.33 g/mol. Its IUPAC name is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid.

Molecular Properties

Compound Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
PubChem CID140685415
Molecular FormulaC14H23NO11
Molecular Weight381.33 g/mol
Exact Mass381.13
IUPAC Name(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid
SMILESCC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)COC(=O)C(C)O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C14H23NO11/c1-5(16)14(25)26-4-9(20)11(21)12(22)10(15-6(2)17)7(18)3-8(19)13(23)24/h5,7,9-12,16,18,20-22H,3-4H2,1-2H3,(H,15,17)(H,23,24)/t5?,7-,9+,10+,11+,12+/m0/s1
InChIKeyFCRQMQAEQSGJHM-KSKMMIOASA-N
XLogP-4.10
TPSA210.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.33
LogP ≤ 5-4.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid;2-amino-3-hydroxybutanoic acid
CID 87655537
(5S,6S)-5-acetamido-6,7,8,9-tetrahydroxy-4-methoxy-2-oxononanoic acid
CID 59366497
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334
(4S,5R,6R,7S,8R)-5-(butanoylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 100931509
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
(4R,5R)-4,5-dihydroxy-2-oxohexanoic acid
CID 5459929
(2S,4S,5R,6R,7R,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxynonanoic acid
CID 15548827
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
CID 165355470
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
4,5,6,7,9-pentahydroxy-8-methoxy-2-oxononanoic acid
CID 135306451
(4S,5R)-6-butoxy-4,5-dihydroxy-2,6-dioxohexanoic acid
CID 130424072

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid?
The IUPAC name of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid (CID 140685415) is (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid.
What is the SMILES notation for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid?
The canonical SMILES for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid is CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)COC(=O)C(C)O)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid?
The InChIKey is FCRQMQAEQSGJHM-KSKMMIOASA-N. The full InChI is InChI=1S/C14H23NO11/c1-5(16)14(25)26-4-9(20)11(21)12(22)10(15-6(2)17)7(18)3-8(19)13(23)24/h5,7,9-12,16,18,20-22H,3-4H2,1-2H3,(H,15,17)(H,23,24)/t5?,7-,9+,10+,11+,12+/m0/s1.
What are the key properties of (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid?
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid has a molecular weight of 381.33 g/mol, XLogP of -4.10, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8-tetrahydroxy-9-(2-hydroxypropanoyloxy)-2-oxononanoic acid is sourced from PubChem (CID 140685415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).