N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide

C15H27NO8 — CID 67476915

IUPACN-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
SMILESCC/C=C/[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(C)=O
InChIInChI=1S/C15H27NO8/c1-3-4-5-10(19)9(16-8(2)18)7-23-15-14(22)13(21)12(20)11(6-17)24-15/h4-5,9-15,17,19-22H,3,6-7H2,1-2H3,(H,16,18)/b5-4+/t9-,10+,11?,12?,13?,14?,15?/m0/s1
InChIKeyTWUNQXTUKLIRDX-JMDKAQETSA-N
MW349.38 g/mol
LogP-2.37
Rot. Bonds8

About N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide

N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide (PubChem CID 67476915) has the molecular formula C15H27NO8 and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
PubChem CID67476915
Molecular FormulaC15H27NO8
Molecular Weight349.38 g/mol
Exact Mass349.17
IUPAC NameN-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
SMILESCC/C=C/[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(C)=O
InChIInChI=1S/C15H27NO8/c1-3-4-5-10(19)9(16-8(2)18)7-23-15-14(22)13(21)12(20)11(6-17)24-15/h4-5,9-15,17,19-22H,3,6-7H2,1-2H3,(H,16,18)/b5-4+/t9-,10+,11?,12?,13?,14?,15?/m0/s1
InChIKeyTWUNQXTUKLIRDX-JMDKAQETSA-N
XLogP-2.37
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.38
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
CID 59684210
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 70987444
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-en-2-yl]propanamide
CID 71095781
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide
CID 165248097
N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]acetamide
CID 165304164
N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosa-4,8,12-trien-2-yl]acetamide
CID 165273501
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]acetamide
CID 165222766
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8-dien-2-yl]acetamide
CID 165328614
(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]tritriacont-18-enamide
CID 138121429
(9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexatriaconta-9,12,15,18,21,24,27,30,33-nonaenamide
CID 164508879
(Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]hexacos-11-enamide
CID 138302222
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]icosanamide
CID 163112537

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide (CID 67476915) is N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide is CC/C=C/[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(C)=O.
What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide?
The InChIKey is TWUNQXTUKLIRDX-JMDKAQETSA-N. The full InChI is InChI=1S/C15H27NO8/c1-3-4-5-10(19)9(16-8(2)18)7-23-15-14(22)13(21)12(20)11(6-17)24-15/h4-5,9-15,17,19-22H,3,6-7H2,1-2H3,(H,16,18)/b5-4+/t9-,10+,11?,12?,13?,14?,15?/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide?
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide has a molecular weight of 349.38 g/mol, XLogP of -2.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide is sourced from PubChem (CID 67476915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).