(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid

C23H42O11 — CID 124826348

IUPAC(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(=O)O)OC(=O)C[C@H](O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/t12-,13-,14-,15+,16-,17-,18+,21-,22+,23+/m0/s1
InChIKeyVQFBAKAPQDNJNU-QLEZYLDJSA-N
MW494.58 g/mol
LogP0.18
Rot. Bonds16

About (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid

(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid (PubChem CID 124826348) has the molecular formula C23H42O11 and a molecular weight of 494.58 g/mol. Its IUPAC name is (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
PubChem CID124826348
Molecular FormulaC23H42O11
Molecular Weight494.58 g/mol
Exact Mass494.27
IUPAC Name(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
SMILESCC[C@H](C)[C@H](C[C@H](O)CC(=O)O)OC(=O)C[C@H](O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/t12-,13-,14-,15+,16-,17-,18+,21-,22+,23+/m0/s1
InChIKeyVQFBAKAPQDNJNU-QLEZYLDJSA-N
XLogP0.18
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 174070152
[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 170619971
[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane
CID 170619970
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 169016201
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 45359315
(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-3-sulfanyloxyoctanoyl]amino]-6-methyl-3-sulfanyloxyoctanoic acid
CID 89016279
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The IUPAC name of (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid (CID 124826348) is (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid.
What is the SMILES notation for (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The canonical SMILES for (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid is CC[C@H](C)[C@H](C[C@H](O)CC(=O)O)OC(=O)C[C@H](O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC.
What is the InChIKey of (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
The InChIKey is VQFBAKAPQDNJNU-QLEZYLDJSA-N. The full InChI is InChI=1S/C23H42O11/c1-5-12(3)16(7-14(25)9-19(27)28)32-20(29)10-15(26)8-17(13(4)6-2)33-23-22(31)21(30)18(11-24)34-23/h12-18,21-26,30-31H,5-11H2,1-4H3,(H,27,28)/t12-,13-,14-,15+,16-,17-,18+,21-,22+,23+/m0/s1.
What are the key properties of (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid?
(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid has a molecular weight of 494.58 g/mol, XLogP of 0.18, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid is sourced from PubChem (CID 124826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).