N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide

C87H131N5O27 — CID 164959017

IUPACN-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCC(=O)C(C)(C)C)cc1.COc1ccc(C(=O)NC2[C@H](OCCCCC(=O)C(C)(C)C)OC(CO)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(NC(C)=O)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H38N2O8.2C23H35NO8.C16H23NO3/c1-15(28)27-20-22(31)21(30)18(14-26-23(32)16-9-11-17(33-5)12-10-16)35-24(20)34-13-7-6-8-19(29)25(2,3)4;1-23(2,3)17(26)7-5-6-12-31-22-18(20(28)19(27)16(13-25)32-22)24-21(29)14-8-10-15(30-4)11-9-14;1-23(2,3)17(25)7-5-6-12-31-22-20(28)19(27)18(26)16(32-22)13-24-21(29)14-8-10-15(30-4)11-9-14;1-12(18)17-13-7-9-14(10-8-13)20-11-5-6-15(19)16(2,3)4/h9-12,18,20-22,24,30-31H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28);8-11,16,18-20,22,25,27-28H,5-7,12-13H2,1-4H3,(H,24,29);8-11,16,18-20,22,26-28H,5-7,12-13H2,1-4H3,(H,24,29);7-10H,5-6,11H2,1-4H3,(H,17,18)/t18?,20?,21-,22-,24-;16?,18?,19-,20-,22-;16?,18-,19+,20?,22-;/m111./s1
InChIKeyBOKAMQOOBCAIHH-BZOUTWESSA-N
MW1679.01 g/mol
LogP6.67
Rot. Bonds37

About N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide

N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide (PubChem CID 164959017) has the molecular formula C87H131N5O27 and a molecular weight of 1679.01 g/mol. Its IUPAC name is N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide
PubChem CID164959017
Molecular FormulaC87H131N5O27
Molecular Weight1679.01 g/mol
Exact Mass1677.90
IUPAC NameN-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCC(=O)C(C)(C)C)cc1.COc1ccc(C(=O)NC2[C@H](OCCCCC(=O)C(C)(C)C)OC(CO)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(NC(C)=O)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H38N2O8.2C23H35NO8.C16H23NO3/c1-15(28)27-20-22(31)21(30)18(14-26-23(32)16-9-11-17(33-5)12-10-16)35-24(20)34-13-7-6-8-19(29)25(2,3)4;1-23(2,3)17(26)7-5-6-12-31-22-18(20(28)19(27)16(13-25)32-22)24-21(29)14-8-10-15(30-4)11-9-14;1-23(2,3)17(25)7-5-6-12-31-22-20(28)19(27)18(26)16(32-22)13-24-21(29)14-8-10-15(30-4)11-9-14;1-12(18)17-13-7-9-14(10-8-13)20-11-5-6-15(19)16(2,3)4/h9-12,18,20-22,24,30-31H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28);8-11,16,18-20,22,25,27-28H,5-7,12-13H2,1-4H3,(H,24,29);8-11,16,18-20,22,26-28H,5-7,12-13H2,1-4H3,(H,24,29);7-10H,5-6,11H2,1-4H3,(H,17,18)/t18?,20?,21-,22-,24-;16?,18?,19-,20-,22-;16?,18-,19+,20?,22-;/m111./s1
InChIKeyBOKAMQOOBCAIHH-BZOUTWESSA-N
XLogP6.67
TPSA467.92 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001679.01
LogP ≤ 56.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide with MolForge

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Related Compounds

N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxy-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 10819925
methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59928127
trisodium;(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[8-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoctoxy]-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 10582395
N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 140824475
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 102010240

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide?
The IUPAC name of N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide (CID 164959017) is N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide.
What is the SMILES notation for N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide?
The canonical SMILES for N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide is CC(=O)Nc1ccc(OCCCC(=O)C(C)(C)C)cc1.COc1ccc(C(=O)NC2[C@H](OCCCCC(=O)C(C)(C)C)OC(CO)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(NC(C)=O)[C@@H](O)[C@@H]2O)cc1.COc1ccc(C(=O)NCC2O[C@@H](OCCCCC(=O)C(C)(C)C)C(O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide?
The InChIKey is BOKAMQOOBCAIHH-BZOUTWESSA-N. The full InChI is InChI=1S/C25H38N2O8.2C23H35NO8.C16H23NO3/c1-15(28)27-20-22(31)21(30)18(14-26-23(32)16-9-11-17(33-5)12-10-16)35-24(20)34-13-7-6-8-19(29)25(2,3)4;1-23(2,3)17(26)7-5-6-12-31-22-18(20(28)19(27)16(13-25)32-22)24-21(29)14-8-10-15(30-4)11-9-14;1-23(2,3)17(25)7-5-6-12-31-22-20(28)19(27)18(26)16(32-22)13-24-21(29)14-8-10-15(30-4)11-9-14;1-12(18)17-13-7-9-14(10-8-13)20-11-5-6-15(19)16(2,3)4/h9-12,18,20-22,24,30-31H,6-8,13-14H2,1-5H3,(H,26,32)(H,27,28);8-11,16,18-20,22,25,27-28H,5-7,12-13H2,1-4H3,(H,24,29);8-11,16,18-20,22,26-28H,5-7,12-13H2,1-4H3,(H,24,29);7-10H,5-6,11H2,1-4H3,(H,17,18)/t18?,20?,21-,22-,24-;16?,18?,19-,20-,22-;16?,18-,19+,20?,22-;/m111./s1.
What are the key properties of N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide?
N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide has a molecular weight of 1679.01 g/mol, XLogP of 6.67, 37 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,6R)-5-acetamido-6-(6,6-dimethyl-5-oxoheptoxy)-3,4-dihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[(2R,4R,5S)-2-(6,6-dimethyl-5-oxoheptoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-4-methoxybenzamide;N-[[(3S,4S,6R)-6-(6,6-dimethyl-5-oxoheptoxy)-3,4,5-trihydroxyoxan-2-yl]methyl]-4-methoxybenzamide;N-[4-(5,5-dimethyl-4-oxohexoxy)phenyl]acetamide is sourced from PubChem (CID 164959017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).