2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid

C31H55NO10 — CID 22848782

IUPAC2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(C)C(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H55NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)39-21-25-28(41-24(4)34)29(40-22(2)30(36)37)27(31(38)42-25)32-23(3)33/h22,25,27-29,31,38H,5-21H2,1-4H3,(H,32,33)(H,36,37)/t22?,25-,27-,28-,29-,31+/m1/s1
InChIKeyWQUXBFGDADEJEO-MFUQQANCSA-N
MW601.78 g/mol
LogP4.80
Rot. Bonds23

About 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid

2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 22848782) has the molecular formula C31H55NO10 and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
PubChem CID22848782
Molecular FormulaC31H55NO10
Molecular Weight601.78 g/mol
Exact Mass601.38
IUPAC Name2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(C)C(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H55NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)39-21-25-28(41-24(4)34)29(40-22(2)30(36)37)27(31(38)42-25)32-23(3)33/h22,25,27-29,31,38H,5-21H2,1-4H3,(H,32,33)(H,36,37)/t22?,25-,27-,28-,29-,31+/m1/s1
InChIKeyWQUXBFGDADEJEO-MFUQQANCSA-N
XLogP4.80
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.78
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid
CID 70354995
[(2S,3S,4S,5R,6S)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-(1-methoxy-1-oxopropan-2-yl)oxyoxan-2-yl] butanoate
CID 23821654
2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
CID 3550023
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
[(2R,3S,4R,5R)-5-acetamido-3,4-bis[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141003252
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 24798720
2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 66729509
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[(2-deuterioacetyl)amino]-6-hydroxyoxan-2-yl]methyl acetate
CID 141132930

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid (CID 22848782) is 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(C)C(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid?
The InChIKey is WQUXBFGDADEJEO-MFUQQANCSA-N. The full InChI is InChI=1S/C31H55NO10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)39-21-25-28(41-24(4)34)29(40-22(2)30(36)37)27(31(38)42-25)32-23(3)33/h22,25,27-29,31,38H,5-21H2,1-4H3,(H,32,33)(H,36,37)/t22?,25-,27-,28-,29-,31+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid?
2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 601.78 g/mol, XLogP of 4.80, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-2-hydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 22848782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).