(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid

C20H37NO6 — CID 162932319

IUPAC(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid
SMILESC[C@@H]1N[C@H](C[C@H](CC=O)[C@H](O)CCCCCC[C@@H](O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C20H37NO6/c1-14-18(24)9-8-16(21-14)12-15(10-11-22)19(25)7-5-3-2-4-6-17(23)13-20(26)27/h11,14-19,21,23-25H,2-10,12-13H2,1H3,(H,26,27)/t14-,15-,16-,17+,18+,19+/m0/s1
InChIKeyFRMVBTSVIGMHIO-LOXVXLSQSA-N
MW387.52 g/mol
LogP1.62
Rot. Bonds14

About (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid

(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid (PubChem CID 162932319) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid.

Molecular Properties

Compound Name(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid
PubChem CID162932319
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Name(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid
SMILESC[C@@H]1N[C@H](C[C@H](CC=O)[C@H](O)CCCCCC[C@@H](O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C20H37NO6/c1-14-18(24)9-8-16(21-14)12-15(10-11-22)19(25)7-5-3-2-4-6-17(23)13-20(26)27/h11,14-19,21,23-25H,2-10,12-13H2,1H3,(H,26,27)/t14-,15-,16-,17+,18+,19+/m0/s1
InChIKeyFRMVBTSVIGMHIO-LOXVXLSQSA-N
XLogP1.62
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic 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

(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 162978159
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
3,13-dihydroxytetradecanoic acid
CID 146242796
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835
3-hydroxyoctadecanoic acid
CID 158545826
(3R,15S)-3,15-dihydroxyhexadecanoic acid
CID 100641841
3-hydroxytetracosanoic acid
CID 5312781
(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
CID 162955909
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
(Z)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
CID 11226973

Frequently Asked Questions

What is the IUPAC name of (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid?
The IUPAC name of (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid (CID 162932319) is (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid.
What is the SMILES notation for (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid?
The canonical SMILES for (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid is C[C@@H]1N[C@H](C[C@H](CC=O)[C@H](O)CCCCCC[C@@H](O)CC(=O)O)CC[C@H]1O.
What is the InChIKey of (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid?
The InChIKey is FRMVBTSVIGMHIO-LOXVXLSQSA-N. The full InChI is InChI=1S/C20H37NO6/c1-14-18(24)9-8-16(21-14)12-15(10-11-22)19(25)7-5-3-2-4-6-17(23)13-20(26)27/h11,14-19,21,23-25H,2-10,12-13H2,1H3,(H,26,27)/t14-,15-,16-,17+,18+,19+/m0/s1.
What are the key properties of (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid?
(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid has a molecular weight of 387.52 g/mol, XLogP of 1.62, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid is sourced from PubChem (CID 162932319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).