(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide

C14H25NO12 — CID 21018811

IUPAC(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
SMILESO=C[C@](O)(CC(=O)NC(=O)C[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H25NO12/c16-3-7(20)11(24)6(19)1-9(22)15-10(23)2-14(27,5-18)13(26)12(25)8(21)4-17/h5-8,11-13,16-17,19-21,24-27H,1-4H2,(H,15,22,23)/t6-,7-,8-,11-,12+,13+,14-/m1/s1
InChIKeyHQTSTKSPKHCDKL-PHKHUKGBSA-N
MW399.35 g/mol
LogP-6.51
Rot. Bonds12

About (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide

(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide (PubChem CID 21018811) has the molecular formula C14H25NO12 and a molecular weight of 399.35 g/mol. Its IUPAC name is (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide.

Molecular Properties

Compound Name(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
PubChem CID21018811
Molecular FormulaC14H25NO12
Molecular Weight399.35 g/mol
Exact Mass399.14
IUPAC Name(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
SMILESO=C[C@](O)(CC(=O)NC(=O)C[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H25NO12/c16-3-7(20)11(24)6(19)1-9(22)15-10(23)2-14(27,5-18)13(26)12(25)8(21)4-17/h5-8,11-13,16-17,19-21,24-27H,1-4H2,(H,15,22,23)/t6-,7-,8-,11-,12+,13+,14-/m1/s1
InChIKeyHQTSTKSPKHCDKL-PHKHUKGBSA-N
XLogP-6.51
TPSA245.31 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500399.35
LogP ≤ 5-6.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide with MolForge

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Related Compounds

(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
CID 175737189
(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
CID 91240713
(3R,4S,5R)-3,4,5,6-tetrahydroxy-N-(2-phenylacetyl)hexanamide
CID 91275986
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 174546911
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide?
The IUPAC name of (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide (CID 21018811) is (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide.
What is the SMILES notation for (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide?
The canonical SMILES for (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide is O=C[C@](O)(CC(=O)NC(=O)C[C@@H](O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide?
The InChIKey is HQTSTKSPKHCDKL-PHKHUKGBSA-N. The full InChI is InChI=1S/C14H25NO12/c16-3-7(20)11(24)6(19)1-9(22)15-10(23)2-14(27,5-18)13(26)12(25)8(21)4-17/h5-8,11-13,16-17,19-21,24-27H,1-4H2,(H,15,22,23)/t6-,7-,8-,11-,12+,13+,14-/m1/s1.
What are the key properties of (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide?
(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide has a molecular weight of 399.35 g/mol, XLogP of -6.51, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide is sourced from PubChem (CID 21018811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).