5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid

C32H58O13 — CID 91069511

IUPAC5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCC1(C2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)23(31(42)43)22(35)17-20(33)14-11-9-7-10-13-16-32(29(41)27(39)25(37)19(3)45-32)30-28(40)26(38)24(36)18(2)44-30/h18-21,23-30,33-34,36-41H,4-17H2,1-3H3,(H,42,43)/t18-,19+,20?,21?,23?,24-,25+,26+,27-,28+,29-,30?,32?/m1/s1
InChIKeyFMXUDHIMPVCLLL-WFJHEYIKSA-N
MW650.80 g/mol
LogP0.57
Rot. Bonds20

About 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid

5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid (PubChem CID 91069511) has the molecular formula C32H58O13 and a molecular weight of 650.80 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
PubChem CID91069511
Molecular FormulaC32H58O13
Molecular Weight650.80 g/mol
Exact Mass650.39
IUPAC Name5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid
SMILESCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCC1(C2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)23(31(42)43)22(35)17-20(33)14-11-9-7-10-13-16-32(29(41)27(39)25(37)19(3)45-32)30-28(40)26(38)24(36)18(2)44-30/h18-21,23-30,33-34,36-41H,4-17H2,1-3H3,(H,42,43)/t18-,19+,20?,21?,23?,24-,25+,26+,27-,28+,29-,30?,32?/m1/s1
InChIKeyFMXUDHIMPVCLLL-WFJHEYIKSA-N
XLogP0.57
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 50.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid?
The IUPAC name of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid (CID 91069511) is 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid.
What is the SMILES notation for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid?
The canonical SMILES for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid is CCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCC1(C2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid?
The InChIKey is FMXUDHIMPVCLLL-WFJHEYIKSA-N. The full InChI is InChI=1S/C32H58O13/c1-4-5-6-8-12-15-21(34)23(31(42)43)22(35)17-20(33)14-11-9-7-10-13-16-32(29(41)27(39)25(37)19(3)45-32)30-28(40)26(38)24(36)18(2)44-30/h18-21,23-30,33-34,36-41H,4-17H2,1-3H3,(H,42,43)/t18-,19+,20?,21?,23?,24-,25+,26+,27-,28+,29-,30?,32?/m1/s1.
What are the key properties of 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid?
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid has a molecular weight of 650.80 g/mol, XLogP of 0.57, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]dodecanoic acid is sourced from PubChem (CID 91069511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).