(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one

C14H28O13 — CID 54524447

IUPAC(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C14H28O13/c1-3(16)5(18)7(20)9(22)11(24)13(26)14(27)12(25)10(23)8(21)6(19)4(17)2-15/h3-13,15-26H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyYSDKCAILMVMNBU-JUFHLJPJSA-N
MW404.37 g/mol
LogP-7.46
Rot. Bonds12

About (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one

(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one (PubChem CID 54524447) has the molecular formula C14H28O13 and a molecular weight of 404.37 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
PubChem CID54524447
Molecular FormulaC14H28O13
Molecular Weight404.37 g/mol
Exact Mass404.15
IUPAC Name(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C14H28O13/c1-3(16)5(18)7(20)9(22)11(24)13(26)14(27)12(25)10(23)8(21)6(19)4(17)2-15/h3-13,15-26H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyYSDKCAILMVMNBU-JUFHLJPJSA-N
XLogP-7.46
TPSA259.83 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500404.37
LogP ≤ 5-7.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one with MolForge

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Related Compounds

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CID 139765414
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
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CID 88547731
(3R,4R)-pentane-1,2,3,4-tetrol
CID 89370817
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
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CID 131846607

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one?
The IUPAC name of (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one (CID 54524447) is (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one.
What is the SMILES notation for (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one?
The canonical SMILES for (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one is C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one?
The InChIKey is YSDKCAILMVMNBU-JUFHLJPJSA-N. The full InChI is InChI=1S/C14H28O13/c1-3(16)5(18)7(20)9(22)11(24)13(26)14(27)12(25)10(23)8(21)6(19)4(17)2-15/h3-13,15-26H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9-,10+,11-,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one?
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one has a molecular weight of 404.37 g/mol, XLogP of -7.46, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one is sourced from PubChem (CID 54524447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).