(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid

C25H48O6 — CID 134832729

IUPAC(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid
SMILESCC(C)CCC[C@@H](O)CC[C@H](O)CC(=O)O[C@H](CCCC(C)C)CC[C@H](C)CC(=O)O
InChIInChI=1S/C25H48O6/c1-18(2)8-6-10-21(26)13-14-22(27)17-25(30)31-23(11-7-9-19(3)4)15-12-20(5)16-24(28)29/h18-23,26-27H,6-17H2,1-5H3,(H,28,29)/t20-,21+,22-,23+/m0/s1
InChIKeyNQQZILGQPFRIMB-GSPCLOLRSA-N
MW444.65 g/mol
LogP5.33
Rot. Bonds19

About (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid

(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid (PubChem CID 134832729) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid.

Molecular Properties

Compound Name(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid
PubChem CID134832729
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid
SMILESCC(C)CCC[C@@H](O)CC[C@H](O)CC(=O)O[C@H](CCCC(C)C)CC[C@H](C)CC(=O)O
InChIInChI=1S/C25H48O6/c1-18(2)8-6-10-21(26)13-14-22(27)17-25(30)31-23(11-7-9-19(3)4)15-12-20(5)16-24(28)29/h18-23,26-27H,6-17H2,1-5H3,(H,28,29)/t20-,21+,22-,23+/m0/s1
InChIKeyNQQZILGQPFRIMB-GSPCLOLRSA-N
XLogP5.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,6-bis[[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy]-10-methylundecanoic acid
CID 102404184
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
(3S,5S,9R)-5-[(3R,5S)-5-[(3S,5R)-3,5-dihydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
CID 162945086
5-(1,3-dihydroxypropan-2-yloxy)-3-methyl-5-oxopentanoic acid
CID 175567598
3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
CID 87327032
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-[(E)-3-hydroxydodec-8-enoyl]oxypropyl]-trimethylazanium
CID 156961765
6-(1-amino-15-methyl-1-oxohexadecan-3-yl)oxy-5-[(3-hydroxy-15-methylhexadecanoyl)amino]-6-oxohexanoic acid
CID 18687211

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid?
The IUPAC name of (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid (CID 134832729) is (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid.
What is the SMILES notation for (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid?
The canonical SMILES for (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid is CC(C)CCC[C@@H](O)CC[C@H](O)CC(=O)O[C@H](CCCC(C)C)CC[C@H](C)CC(=O)O.
What is the InChIKey of (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid?
The InChIKey is NQQZILGQPFRIMB-GSPCLOLRSA-N. The full InChI is InChI=1S/C25H48O6/c1-18(2)8-6-10-21(26)13-14-22(27)17-25(30)31-23(11-7-9-19(3)4)15-12-20(5)16-24(28)29/h18-23,26-27H,6-17H2,1-5H3,(H,28,29)/t20-,21+,22-,23+/m0/s1.
What are the key properties of (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid?
(3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid has a molecular weight of 444.65 g/mol, XLogP of 5.33, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(3S,6R)-3,6-dihydroxy-10-methylundecanoyl]oxy-3,10-dimethylundecanoic acid is sourced from PubChem (CID 134832729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).