(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid

C19H37NO6 — CID 162978159

IUPAC(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
SMILESC[C@@H]1N[C@H](CC[C@H](O)CCC[C@H](CO)CC[C@@H](O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C19H37NO6/c1-13-18(24)10-7-15(20-13)6-9-16(22)4-2-3-14(12-21)5-8-17(23)11-19(25)26/h13-18,20-24H,2-12H2,1H3,(H,25,26)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyFVPMXEPAQOIZKO-DWMDIXPDSA-N
MW375.51 g/mol
LogP1.02
Rot. Bonds13

About (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid

(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid (PubChem CID 162978159) has the molecular formula C19H37NO6 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid.

Molecular Properties

Compound Name(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
PubChem CID162978159
Molecular FormulaC19H37NO6
Molecular Weight375.51 g/mol
Exact Mass375.26
IUPAC Name(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
SMILESC[C@@H]1N[C@H](CC[C@H](O)CCC[C@H](CO)CC[C@@H](O)CC(=O)O)CC[C@H]1O
InChIInChI=1S/C19H37NO6/c1-13-18(24)10-7-15(20-13)6-9-16(22)4-2-3-14(12-21)5-8-17(23)11-19(25)26/h13-18,20-24H,2-12H2,1H3,(H,25,26)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyFVPMXEPAQOIZKO-DWMDIXPDSA-N
XLogP1.02
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,10R,11R)-3,10-dihydroxy-11-[[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]methyl]-13-oxotridecanoic acid
CID 162932319
12-[3-(2,5-dihydro-1H-imidazol-1-ium-1-yl)-5-hydroxy-6-methylpiperidin-2-yl]-3-hydroxy-6-(hydroxymethyl)dodecanoic acid
CID 163166035
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
(3R,10R)-3-[[[(2S,4R)-2-amino-4-methylpiperidin-4-yl]amino]methyl]-3,10-dihydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 163095312
(2S,3S,6R)-6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
CID 100961122
(2S,3S,6R)-2-methyl-6-propylpiperidin-3-ol
CID 11790065
12-[(2S,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecan-2-one
CID 11130276
8-cyclohexyl-3-hydroxyoctanoic acid
CID 123754175
(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)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
(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
(3S)-1-[(2R,6R)-6-propylpiperidin-2-yl]heptan-3-ol
CID 10399452

Frequently Asked Questions

What is the IUPAC name of (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The IUPAC name of (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid (CID 162978159) is (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid.
What is the SMILES notation for (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The canonical SMILES for (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid is C[C@@H]1N[C@H](CC[C@H](O)CCC[C@H](CO)CC[C@@H](O)CC(=O)O)CC[C@H]1O.
What is the InChIKey of (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
The InChIKey is FVPMXEPAQOIZKO-DWMDIXPDSA-N. The full InChI is InChI=1S/C19H37NO6/c1-13-18(24)10-7-15(20-13)6-9-16(22)4-2-3-14(12-21)5-8-17(23)11-19(25)26/h13-18,20-24H,2-12H2,1H3,(H,25,26)/t13-,14-,15+,16+,17+,18+/m0/s1.
What are the key properties of (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid?
(3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid has a molecular weight of 375.51 g/mol, XLogP of 1.02, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,10R)-3,10-dihydroxy-6-(hydroxymethyl)-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid is sourced from PubChem (CID 162978159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).