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

C54H98N4O15 — CID 159555464

IUPAC5-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
SMILESCCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O.CCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)O.COC1OC(CO)C(O)C(O)C1N
InChIInChI=1S/C27H48N2O7.C20H35NO3.C7H15NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31)28-19-23(32)29-24-26(34)25(33)21(20-30)36-27(24)35-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h8-9,17-18,21,24-27,30,33-34H,3-7,10-16,19-20H2,1-2H3,(H,28,31)(H,29,32);7-8,16-17H,2-6,9-15,18H2,1H3,(H,21,22)(H,23,24);3-7,9-11H,2,8H2,1H3/b9-8-,18-17+;8-7-,17-16+;
InChIKeyMFXXGLWNXDWWMB-ILKCJEPNSA-N
MW1043.39 g/mol
LogP4.89
Rot. Bonds37

About 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

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 (PubChem CID 159555464) has the molecular formula C54H98N4O15 and a molecular weight of 1043.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159555464
Molecular FormulaC54H98N4O15
Molecular Weight1043.39 g/mol
Exact Mass1042.70
IUPAC Name5-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
SMILESCCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O.CCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)O.COC1OC(CO)C(O)C(O)C1N
InChIInChI=1S/C27H48N2O7.C20H35NO3.C7H15NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31)28-19-23(32)29-24-26(34)25(33)21(20-30)36-27(24)35-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h8-9,17-18,21,24-27,30,33-34H,3-7,10-16,19-20H2,1-2H3,(H,28,31)(H,29,32);7-8,16-17H,2-6,9-15,18H2,1H3,(H,21,22)(H,23,24);3-7,9-11H,2,8H2,1H3/b9-8-,18-17+;8-7-,17-16+;
InChIKeyMFXXGLWNXDWWMB-ILKCJEPNSA-N
XLogP4.89
TPSA308.92 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.39
LogP ≤ 54.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153
(Z)-N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]-15-hydroxypentadec-9-enamide
CID 163805417
N-[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]benzamide
CID 102009264
(E)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 11132847
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595870
(2R,3S,4S,5S,6R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 54346230
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 13135344
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)NC1C(OC)OC(CO)C(O)C1O.CCCCCC/C=C\CCCCCCC/C=C/C(=O)NCC(=O)O.COC1OC(CO)C(O)C(O)C1N.
What is the InChIKey of 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?
The InChIKey is MFXXGLWNXDWWMB-ILKCJEPNSA-N. The full InChI is InChI=1S/C27H48N2O7.C20H35NO3.C7H15NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31)28-19-23(32)29-24-26(34)25(33)21(20-30)36-27(24)35-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;1-12-7-4(8)6(11)5(10)3(2-9)13-7/h8-9,17-18,21,24-27,30,33-34H,3-7,10-16,19-20H2,1-2H3,(H,28,31)(H,29,32);7-8,16-17H,2-6,9-15,18H2,1H3,(H,21,22)(H,23,24);3-7,9-11H,2,8H2,1H3/b9-8-,18-17+;8-7-,17-16+;.
What are the key properties of 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?
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 has a molecular weight of 1043.39 g/mol, XLogP of 4.89, 37 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159555464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).