N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide

C25H46N2O7 — CID 123527153

IUPACN-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
SMILESCCCCCCC=CCCCCCCCC(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O
InChIInChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(29)26-17-21(30)27-22-24(32)23(31)19(18-28)34-25(22)33-2/h8-9,19,22-25,28,31-32H,3-7,10-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyDIPBAJNDWPERRR-UHFFFAOYSA-N
MW486.65 g/mol
LogP1.93
Rot. Bonds18

About N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide

N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide (PubChem CID 123527153) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide.

Molecular Properties

Compound NameN-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
PubChem CID123527153
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC NameN-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
SMILESCCCCCCC=CCCCCCCCC(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O
InChIInChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(29)26-17-21(30)27-22-24(32)23(31)19(18-28)34-25(22)33-2/h8-9,19,22-25,28,31-32H,3-7,10-18H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyDIPBAJNDWPERRR-UHFFFAOYSA-N
XLogP1.93
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide with MolForge

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Related Compounds

(Z)-N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]-15-hydroxypentadec-9-enamide
CID 163805417
5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;(2E,11Z)-N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]octadeca-2,11-dienamide;2-[[(2E,11Z)-octadeca-2,11-dienoyl]amino]acetic acid
CID 159555464
(E)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 11132847
(E)-N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]octadec-10-enamide
CID 155646108
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595870
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(propyl)amino]oxan-3-yl]octadec-9-enamide
CID 54319875
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-oxo-2-[[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 71289067
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]decanamide
CID 155614587
8-[[2-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-8-oxooctanoic acid
CID 67929345

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide?
The IUPAC name of N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide (CID 123527153) is N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide.
What is the SMILES notation for N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide?
The canonical SMILES for N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide is CCCCCCC=CCCCCCCCC(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O.
What is the InChIKey of N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide?
The InChIKey is DIPBAJNDWPERRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(29)26-17-21(30)27-22-24(32)23(31)19(18-28)34-25(22)33-2/h8-9,19,22-25,28,31-32H,3-7,10-18H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide?
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide has a molecular weight of 486.65 g/mol, XLogP of 1.93, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide is sourced from PubChem (CID 123527153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).