(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

C26H42O13 — CID 118247543

IUPAC(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
SMILESCC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@H]4C(=O)OC[C@@H]4CCCOC32)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C26H42O13/c1-11-5-3-7-14(20(11)39-25-19(31)18(30)16(28)12(2)35-25)36-26-23-22(17(29)15(9-27)37-26)38-21-13(6-4-8-33-23)10-34-24(21)32/h11-23,25-31H,3-10H2,1-2H3/t11-,12?,13+,14-,15?,16-,17+,18?,19+,20?,21-,22?,23?,25+,26-/m1/s1
InChIKeyXQKMJJODSREAEH-OVROFCCWSA-N
MW562.61 g/mol
LogP-1.41
Rot. Bonds5

About (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

(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 (PubChem CID 118247543) has the molecular formula C26H42O13 and a molecular weight of 562.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118247543
Molecular FormulaC26H42O13
Molecular Weight562.61 g/mol
Exact Mass562.26
IUPAC Name(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
SMILESCC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@H]4C(=O)OC[C@@H]4CCCOC32)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C26H42O13/c1-11-5-3-7-14(20(11)39-25-19(31)18(30)16(28)12(2)35-25)36-26-23-22(17(29)15(9-27)37-26)38-21-13(6-4-8-33-23)10-34-24(21)32/h11-23,25-31H,3-10H2,1-2H3/t11-,12?,13+,14-,15?,16-,17+,18?,19+,20?,21-,22?,23?,25+,26-/m1/s1
InChIKeyXQKMJJODSREAEH-OVROFCCWSA-N
XLogP-1.41
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (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 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

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
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
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,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
(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
(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
(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
(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)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159149227
[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate
CID 59757297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@H]4C(=O)OC[C@@H]4CCCOC32)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is XQKMJJODSREAEH-OVROFCCWSA-N. The full InChI is InChI=1S/C26H42O13/c1-11-5-3-7-14(20(11)39-25-19(31)18(30)16(28)12(2)35-25)36-26-23-22(17(29)15(9-27)37-26)38-21-13(6-4-8-33-23)10-34-24(21)32/h11-23,25-31H,3-10H2,1-2H3/t11-,12?,13+,14-,15?,16-,17+,18?,19+,20?,21-,22?,23?,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.61 g/mol, XLogP of -1.41, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118247543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).