11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid

C26H44O14 — CID 123541559

IUPAC11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
SMILESCC1CCCC(OC2OC(CO)C(O)C3OC(C(=O)O)C(CO)CCCOC23)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C26H44O14/c1-11-5-3-7-14(20(11)40-25-19(32)18(31)16(29)12(2)36-25)37-26-23-22(17(30)15(10-28)38-26)39-21(24(33)34)13(9-27)6-4-8-35-23/h11-23,25-32H,3-10H2,1-2H3,(H,33,34)
InChIKeyJTKOLLAIGDTKGZ-UHFFFAOYSA-N
MW580.62 g/mol
LogP-1.89
Rot. Bonds7

About 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid

11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid (PubChem CID 123541559) has the molecular formula C26H44O14 and a molecular weight of 580.62 g/mol. Its IUPAC name is 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
PubChem CID123541559
Molecular FormulaC26H44O14
Molecular Weight580.62 g/mol
Exact Mass580.27
IUPAC Name11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
SMILESCC1CCCC(OC2OC(CO)C(O)C3OC(C(=O)O)C(CO)CCCOC23)C1OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C26H44O14/c1-11-5-3-7-14(20(11)40-25-19(32)18(31)16(29)12(2)36-25)37-26-23-22(17(30)15(10-28)38-26)39-21(24(33)34)13(9-27)6-4-8-35-23/h11-23,25-32H,3-10H2,1-2H3,(H,33,34)
InChIKeyJTKOLLAIGDTKGZ-UHFFFAOYSA-N
XLogP-1.89
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic 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,11R,14S)-14-hydroxy-13-(hydroxymethyl)-11-[(1R,3R)-3-methyl-2-[(3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,9,12-trioxatricyclo[8.4.0.04,6]tetradecane-3-carboxylic acid
CID 118247510
1-[(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]ethanone
CID 122697756
1-[10-hydroxy-9-(hydroxymethyl)-7-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-3,4,5,6a,7,9,10,10a-octahydro-2H-pyrano[3,4-b][1,4]dioxocin-2-yl]propan-1-one
CID 123184686
(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,4,5,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-3,1'-cyclopropane]-2-carboxylic acid
CID 118247507
1-[(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonin-2-yl]propan-1-one
CID 118247460
(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-N,N-dimethyl-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxamide
CID 118247521
(3R,7S,13R,16S)-16-hydroxy-15-(hydroxymethyl)-13-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-2,5,11,14-tetraoxatricyclo[10.4.0.03,7]hexadecan-4-one
CID 118247543
(2S,3S,5S)-2-[(2R,6R)-2-[(8R,11S)-11-hydroxy-10-(hydroxymethyl)spiro[4,5,6,7a,8,10,11,11a-octahydro-3H-pyrano[3,4-b][1,4]dioxonine-2,3'-oxetane]-8-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
CID 122695080
(2R,7R,10S)-7-[(1R,3R)-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-10-hydroxy-9-(hydroxymethyl)spiro[2,3,4,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-5,1'-cyclopropane]-2-carboxylic acid;(2R,8R,11S)-8-[(1R,3R)-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-11-hydroxy-10-(hydroxymethyl)spiro[3,4,6,7a,8,10,11,11a-octahydro-2H-pyrano[3,4-b][1,4]dioxonine-5,1'-cyclopropane]-2-carboxylic acid;(2R,7R,10S)-10-hydroxy-9-(hydroxymethyl)-7-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[2,3,4,6a,7,9,10,10a-octahydropyrano[3,4-b][1,4]dioxocine-5,1'-cyclopropane]-2-carboxylic acid;(2R,8R,11S)-11-hydroxy-10-(hydroxymethyl)-8-[(1R,3R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyspiro[3,4,6,7a,8,10,11,11a-octahydro-2H-pyrano[3,4-b][1,4]dioxonine-5,1'-cyclopropane]-2-carboxylic acid
CID 159553783
(2S,3S,4R,5S,6S)-2-[(1R,2R,6S)-2-[(2R,3R,4R,5R,6R)-3-amino-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methylcyclohexyl]oxy-6-methyloxane-3,4,5-triol
CID 155005626
(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91848027
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 91853943

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid?
The IUPAC name of 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid (CID 123541559) is 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid.
What is the SMILES notation for 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid?
The canonical SMILES for 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid is CC1CCCC(OC2OC(CO)C(O)C3OC(C(=O)O)C(CO)CCCOC23)C1OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid?
The InChIKey is JTKOLLAIGDTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O14/c1-11-5-3-7-14(20(11)40-25-19(32)18(31)16(29)12(2)36-25)37-26-23-22(17(30)15(10-28)38-26)39-21(24(33)34)13(9-27)6-4-8-35-23/h11-23,25-32H,3-10H2,1-2H3,(H,33,34).
What are the key properties of 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid?
11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid has a molecular weight of 580.62 g/mol, XLogP of -1.89, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-3,10-bis(hydroxymethyl)-8-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-2,3,4,5,6,7a,8,10,11,11a-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid is sourced from PubChem (CID 123541559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).