[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate

C32H60N2O13 — CID 140851051

IUPAC[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
SMILESNCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCN)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C32H60N2O13/c33-17-13-9-5-1-3-7-11-15-23(35)43-19-21-25(37)27(39)29(41)31(45-21)47-32-30(42)28(40)26(38)22(46-32)20-44-24(36)16-12-8-4-2-6-10-14-18-34/h21-22,25-32,37-42H,1-20,33-34H2/t21?,22?,25-,26-,27+,28?,29?,30-,31-,32-/m1/s1
InChIKeyIDUVIQCFLPBTJW-OPVJRIIKSA-N
MW680.83 g/mol
LogP-0.14
Rot. Bonds24

About [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate

[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate (PubChem CID 140851051) has the molecular formula C32H60N2O13 and a molecular weight of 680.83 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
PubChem CID140851051
Molecular FormulaC32H60N2O13
Molecular Weight680.83 g/mol
Exact Mass680.41
IUPAC Name[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
SMILESNCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCN)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C32H60N2O13/c33-17-13-9-5-1-3-7-11-15-23(35)43-19-21-25(37)27(39)29(41)31(45-21)47-32-30(42)28(40)26(38)22(46-32)20-44-24(36)16-12-8-4-2-6-10-14-18-34/h21-22,25-32,37-42H,1-20,33-34H2/t21?,22?,25-,26-,27+,28?,29?,30-,31-,32-/m1/s1
InChIKeyIDUVIQCFLPBTJW-OPVJRIIKSA-N
XLogP-0.14
TPSA253.71 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
CID 75368749
[(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
1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate
CID 90442638
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate?
The IUPAC name of [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate (CID 140851051) is [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate.
What is the SMILES notation for [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate?
The canonical SMILES for [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate is NCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCN)[C@@H](O)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate?
The InChIKey is IDUVIQCFLPBTJW-OPVJRIIKSA-N. The full InChI is InChI=1S/C32H60N2O13/c33-17-13-9-5-1-3-7-11-15-23(35)43-19-21-25(37)27(39)29(41)31(45-21)47-32-30(42)28(40)26(38)22(46-32)20-44-24(36)16-12-8-4-2-6-10-14-18-34/h21-22,25-32,37-42H,1-20,33-34H2/t21?,22?,25-,26-,27+,28?,29?,30-,31-,32-/m1/s1.
What are the key properties of [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate?
[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate has a molecular weight of 680.83 g/mol, XLogP of -0.14, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate is sourced from PubChem (CID 140851051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).