(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

C27H47NO12 — CID 118247521

IUPAC(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
SMILESCC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@@H](C(=O)N(C)C)CCCCOC32)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C27H47NO12/c1-13-8-7-10-15(22(13)40-26-21(33)20(32)18(30)14(2)36-26)38-27-24-23(19(31)17(12-29)39-27)37-16(25(34)28(3)4)9-5-6-11-35-24/h13-24,26-27,29-33H,5-12H2,1-4H3/t13-,14?,15-,16-,17?,18-,19+,20?,21+,22?,23?,24?,26+,27-/m1/s1
InChIKeyICHDBYHJHJGAPA-RWHSMTNHSA-N
MW577.67 g/mol
LogP-1.11
Rot. Bonds6

About (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

(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 (PubChem CID 118247521) has the molecular formula C27H47NO12 and a molecular weight of 577.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118247521
Molecular FormulaC27H47NO12
Molecular Weight577.67 g/mol
Exact Mass577.31
IUPAC Name(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
SMILESCC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@@H](C(=O)N(C)C)CCCCOC32)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C27H47NO12/c1-13-8-7-10-15(22(13)40-26-21(33)20(32)18(30)14(2)36-26)38-27-24-23(19(31)17(12-29)39-27)37-16(25(34)28(3)4)9-5-6-11-35-24/h13-24,26-27,29-33H,5-12H2,1-4H3/t13-,14?,15-,16-,17?,18-,19+,20?,21+,22?,23?,24?,26+,27-/m1/s1
InChIKeyICHDBYHJHJGAPA-RWHSMTNHSA-N
XLogP-1.11
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(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
(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
(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)-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
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@@H](OC2[C@H](C)CCC[C@H]2O[C@@H]2OC(CO)[C@H](O)C3O[C@@H](C(=O)N(C)C)CCCCOC32)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ICHDBYHJHJGAPA-RWHSMTNHSA-N. The full InChI is InChI=1S/C27H47NO12/c1-13-8-7-10-15(22(13)40-26-21(33)20(32)18(30)14(2)36-26)38-27-24-23(19(31)17(12-29)39-27)37-16(25(34)28(3)4)9-5-6-11-35-24/h13-24,26-27,29-33H,5-12H2,1-4H3/t13-,14?,15-,16-,17?,18-,19+,20?,21+,22?,23?,24?,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.67 g/mol, XLogP of -1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118247521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).