benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate

C54H63FN4O18S3 — CID 10953293

IUPACbenzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNC(=O)OCc5ccccc5)[C@H](O)[C@@H](F)[C@H]4O)[C@@H](NS(=O)(=O)c4ccc(C)cc4)C[C@H]3NS(=O)(=O)c3ccc(C)cc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
InChIInChI=1S/C54H63FN4O18S3/c1-30-14-20-35(21-15-30)78(65,66)57-38-26-39(58-79(67,68)36-22-16-31(2)17-23-36)49(47(63)48(38)75-52-45(61)42(55)44(60)40(73-52)27-56-54(64)72-28-33-10-6-4-7-11-33)76-53-46(62)43(59-80(69,70)37-24-18-32(3)19-25-37)50-41(74-53)29-71-51(77-50)34-12-8-5-9-13-34/h4-25,38-53,57-63H,26-29H2,1-3H3,(H,56,64)/t38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,50+,51?,52+,53+/m0/s1
InChIKeyRTZPRNBHEPUDCK-JAXFODGGSA-N
MW1171.31 g/mol
LogP2.40
Rot. Bonds18

About benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate

benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate (PubChem CID 10953293) has the molecular formula C54H63FN4O18S3 and a molecular weight of 1171.31 g/mol. Its IUPAC name is benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate
PubChem CID10953293
Molecular FormulaC54H63FN4O18S3
Molecular Weight1171.31 g/mol
Exact Mass1170.33
IUPAC Namebenzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNC(=O)OCc5ccccc5)[C@H](O)[C@@H](F)[C@H]4O)[C@@H](NS(=O)(=O)c4ccc(C)cc4)C[C@H]3NS(=O)(=O)c3ccc(C)cc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1
InChIInChI=1S/C54H63FN4O18S3/c1-30-14-20-35(21-15-30)78(65,66)57-38-26-39(58-79(67,68)36-22-16-31(2)17-23-36)49(47(63)48(38)75-52-45(61)42(55)44(60)40(73-52)27-56-54(64)72-28-33-10-6-4-7-11-33)76-53-46(62)43(59-80(69,70)37-24-18-32(3)19-25-37)50-41(74-53)29-71-51(77-50)34-12-8-5-9-13-34/h4-25,38-53,57-63H,26-29H2,1-3H3,(H,56,64)/t38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,50+,51?,52+,53+/m0/s1
InChIKeyRTZPRNBHEPUDCK-JAXFODGGSA-N
XLogP2.40
TPSA313.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.31
LogP ≤ 52.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 59848277
benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
CID 154726109
benzyl N-[5-[[(2R,4aR,6R,7R,8S,8aS)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]pentyl]carbamate
CID 10627015
benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxypentanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(aminomethyl)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
CID 58339142
benzyl N-[3-[[3-[5-ethyl-4-[6-ethyl-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxy-2-hydroxy-4-[[8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methylcyclohexyl]carbamoyl]-4-methylpentyl]carbamate
CID 91327486
benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
CID 89342223
(6R,8R,8aR)-7-[[(6S,8S,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 90886649
(8S,8aS)-7-[[(6S,8R,8aS)-7-hydroxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 58699845
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate (CID 10953293) is benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNC(=O)OCc5ccccc5)[C@H](O)[C@@H](F)[C@H]4O)[C@@H](NS(=O)(=O)c4ccc(C)cc4)C[C@H]3NS(=O)(=O)c3ccc(C)cc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)cc1.
What is the InChIKey of benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate?
The InChIKey is RTZPRNBHEPUDCK-JAXFODGGSA-N. The full InChI is InChI=1S/C54H63FN4O18S3/c1-30-14-20-35(21-15-30)78(65,66)57-38-26-39(58-79(67,68)36-22-16-31(2)17-23-36)49(47(63)48(38)75-52-45(61)42(55)44(60)40(73-52)27-56-54(64)72-28-33-10-6-4-7-11-33)76-53-46(62)43(59-80(69,70)37-24-18-32(3)19-25-37)50-41(74-53)29-71-51(77-50)34-12-8-5-9-13-34/h4-25,38-53,57-63H,26-29H2,1-3H3,(H,56,64)/t38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,50+,51?,52+,53+/m0/s1.
What are the key properties of benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate?
benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate has a molecular weight of 1171.31 g/mol, XLogP of 2.40, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R,3S,4R,5S,6R)-6-[(1R,2R,3S,4R,6S)-3-[[(4aR,6S,7R,8R,8aS)-7-hydroxy-8-[(4-methylphenyl)sulfonylamino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-hydroxy-4,6-bis[(4-methylphenyl)sulfonylamino]cyclohexyl]oxy-4-fluoro-3,5-dihydroxyoxan-2-yl]methyl]carbamate is sourced from PubChem (CID 10953293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).