[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate

C31H56O12 — CID 54508838

IUPAC[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29(39)40-20-31(28(38)25(35)23(19-33)42-31)43-30-27(37)26(36)24(34)22(18-32)41-30/h10-11,21-28,30,32-38H,3-9,12-20H2,1-2H3/t21?,22-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1
InChIKeyYHQSMNOATRHLOK-VKHAIAFBSA-N
MW620.78 g/mol
LogP1.44
Rot. Bonds21

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate (PubChem CID 54508838) has the molecular formula C31H56O12 and a molecular weight of 620.78 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate
PubChem CID54508838
Molecular FormulaC31H56O12
Molecular Weight620.78 g/mol
Exact Mass620.38
IUPAC Name[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29(39)40-20-31(28(38)25(35)23(19-33)42-31)43-30-27(37)26(36)24(34)22(18-32)41-30/h10-11,21-28,30,32-38H,3-9,12-20H2,1-2H3/t21?,22-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1
InChIKeyYHQSMNOATRHLOK-VKHAIAFBSA-N
XLogP1.44
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate?
The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate (CID 54508838) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate is CCCCCCCCC=CCCCCCCC(C)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate?
The InChIKey is YHQSMNOATRHLOK-VKHAIAFBSA-N. The full InChI is InChI=1S/C31H56O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)29(39)40-20-31(28(38)25(35)23(19-33)42-31)43-30-27(37)26(36)24(34)22(18-32)41-30/h10-11,21-28,30,32-38H,3-9,12-20H2,1-2H3/t21?,22-,23-,24-,25-,26+,27-,28+,30-,31+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate?
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate has a molecular weight of 620.78 g/mol, XLogP of 1.44, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-methyloctadec-9-enoate is sourced from PubChem (CID 54508838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).