5-hydroxy-2-(1-hydroxydecyl)-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

C34H62O13 — CID 68754994

IUPAC5-hydroxy-2-(1-hydroxydecyl)-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
SMILESCCCCCCCCCC(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/C34H62O13/c1-4-5-6-7-8-11-14-17-23(36)25(33(44)45)24(37)19-22(35)16-13-10-9-12-15-18-34(31(43)29(41)27(39)21(3)47-34)32-30(42)28(40)26(38)20(2)46-32/h20-23,25-32,35-36,38-43H,4-19H2,1-3H3,(H,44,45)/t20-,21+,22?,23?,25?,26-,27+,28+,29-,30+,31-,32?,34?/m1/s1
InChIKeyOKKCZCOKZQNJRY-OOZXKARVSA-N
MW678.86 g/mol
LogP1.35
Rot. Bonds22

About 5-hydroxy-2-(1-hydroxydecyl)-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-hydroxydecyl)-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 68754994) has the molecular formula C34H62O13 and a molecular weight of 678.86 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxydecyl)-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-hydroxydecyl)-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 CID68754994
Molecular FormulaC34H62O13
Molecular Weight678.86 g/mol
Exact Mass678.42
IUPAC Name5-hydroxy-2-(1-hydroxydecyl)-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
SMILESCCCCCCCCCC(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/C34H62O13/c1-4-5-6-7-8-11-14-17-23(36)25(33(44)45)24(37)19-22(35)16-13-10-9-12-15-18-34(31(43)29(41)27(39)21(3)47-34)32-30(42)28(40)26(38)20(2)46-32/h20-23,25-32,35-36,38-43H,4-19H2,1-3H3,(H,44,45)/t20-,21+,22?,23?,25?,26-,27+,28+,29-,30+,31-,32?,34?/m1/s1
InChIKeyOKKCZCOKZQNJRY-OOZXKARVSA-N
XLogP1.35
TPSA234.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 51.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxydecyl)-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-hydroxydecyl)-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 68754994) is 5-hydroxy-2-(1-hydroxydecyl)-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-hydroxydecyl)-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-hydroxydecyl)-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 CCCCCCCCCC(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-hydroxydecyl)-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 OKKCZCOKZQNJRY-OOZXKARVSA-N. The full InChI is InChI=1S/C34H62O13/c1-4-5-6-7-8-11-14-17-23(36)25(33(44)45)24(37)19-22(35)16-13-10-9-12-15-18-34(31(43)29(41)27(39)21(3)47-34)32-30(42)28(40)26(38)20(2)46-32/h20-23,25-32,35-36,38-43H,4-19H2,1-3H3,(H,44,45)/t20-,21+,22?,23?,25?,26-,27+,28+,29-,30+,31-,32?,34?/m1/s1.
What are the key properties of 5-hydroxy-2-(1-hydroxydecyl)-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-hydroxydecyl)-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 678.86 g/mol, XLogP of 1.35, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1-hydroxydecyl)-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 68754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).