ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate

C42H80N2O8 — CID 67801476

IUPACethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCN(C[C@H]1O[C@H](OC)[C@H](NC(=O)CC(=O)OCC)[C@@H](O)[C@@H]1O)C(=O)CCCCCCCCCCC
InChIInChI=1S/C42H80N2O8/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(37(46)31-29-27-25-23-15-13-11-9-6-2)34-35-40(48)41(49)39(42(50-4)52-35)43-36(45)33-38(47)51-7-3/h35,39-42,48-49H,5-34H2,1-4H3,(H,43,45)/t35-,39-,40-,41-,42+/m1/s1
InChIKeyKZQUTQPAMRGQNQ-OBOQWSTPSA-N
MW741.11 g/mol
LogP8.53
Rot. Bonds34

About ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate

ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate (PubChem CID 67801476) has the molecular formula C42H80N2O8 and a molecular weight of 741.11 g/mol. Its IUPAC name is ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate
PubChem CID67801476
Molecular FormulaC42H80N2O8
Molecular Weight741.11 g/mol
Exact Mass740.59
IUPAC Nameethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCN(C[C@H]1O[C@H](OC)[C@H](NC(=O)CC(=O)OCC)[C@@H](O)[C@@H]1O)C(=O)CCCCCCCCCCC
InChIInChI=1S/C42H80N2O8/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(37(46)31-29-27-25-23-15-13-11-9-6-2)34-35-40(48)41(49)39(42(50-4)52-35)43-36(45)33-38(47)51-7-3/h35,39-42,48-49H,5-34H2,1-4H3,(H,43,45)/t35-,39-,40-,41-,42+/m1/s1
InChIKeyKZQUTQPAMRGQNQ-OBOQWSTPSA-N
XLogP8.53
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.11
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate with MolForge

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Related Compounds

N-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-6-methoxy-5-(4-phenylbutylamino)oxan-2-yl]methyl]-N-(4-phenylbutyl)octadecanamide
CID 67800744
N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide
CID 67800132
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595870
N-[(2R,3S,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
CID 70295231
N-[(2R,3R,4R,5S,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylhexadecanamide
CID 18633946
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate (CID 67801476) is ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate is CCCCCCCCCCCCCCCCCCN(C[C@H]1O[C@H](OC)[C@H](NC(=O)CC(=O)OCC)[C@@H](O)[C@@H]1O)C(=O)CCCCCCCCCCC.
What is the InChIKey of ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate?
The InChIKey is KZQUTQPAMRGQNQ-OBOQWSTPSA-N. The full InChI is InChI=1S/C42H80N2O8/c1-5-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32-44(37(46)31-29-27-25-23-15-13-11-9-6-2)34-35-40(48)41(49)39(42(50-4)52-35)43-36(45)33-38(47)51-7-3/h35,39-42,48-49H,5-34H2,1-4H3,(H,43,45)/t35-,39-,40-,41-,42+/m1/s1.
What are the key properties of ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate has a molecular weight of 741.11 g/mol, XLogP of 8.53, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S,3R,4R,5S,6R)-6-[[dodecanoyl(octadecyl)amino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 67801476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).