N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C68H87NO15 — CID 174346671

IUPACN-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(NC(C)=O)[C@H]3C)OC3(C)COC(c4ccccc4)O[C@@H]23)C(O[C@H]2O[C@@H](CO)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C68H87NO15/c1-9-53-42(2)45(5)59(81-65-58(44(4)43(3)54(35-70)78-65)73-37-49-27-17-11-18-28-49)66(77-53)82-60-61(74-38-50-29-19-12-20-30-50)67(84-68(8)41-76-63(83-62(60)68)52-33-23-14-24-34-52)80-57-46(6)56(69-47(7)71)64(75-39-51-31-21-13-22-32-51)79-55(57)40-72-36-48-25-15-10-16-26-48/h10-34,42-46,53-67,70H,9,35-41H2,1-8H3,(H,69,71)/t42-,43-,44?,45?,46+,53-,54-,55?,56?,57-,58?,59?,60+,61?,62-,63?,64+,65+,66+,67+,68?/m0/s1
InChIKeyQUOFFHAWNGRZEE-QHCSLVDKSA-N
MW1158.44 g/mol
LogP10.24
Rot. Bonds23

About N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 174346671) has the molecular formula C68H87NO15 and a molecular weight of 1158.44 g/mol. Its IUPAC name is N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID174346671
Molecular FormulaC68H87NO15
Molecular Weight1158.44 g/mol
Exact Mass1157.61
IUPAC NameN-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(NC(C)=O)[C@H]3C)OC3(C)COC(c4ccccc4)O[C@@H]23)C(O[C@H]2O[C@@H](CO)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C
InChIInChI=1S/C68H87NO15/c1-9-53-42(2)45(5)59(81-65-58(44(4)43(3)54(35-70)78-65)73-37-49-27-17-11-18-28-49)66(77-53)82-60-61(74-38-50-29-19-12-20-30-50)67(84-68(8)41-76-63(83-62(60)68)52-33-23-14-24-34-52)80-57-46(6)56(69-47(7)71)64(75-39-51-31-21-13-22-32-51)79-55(57)40-72-36-48-25-15-10-16-26-48/h10-34,42-46,53-67,70H,9,35-41H2,1-8H3,(H,69,71)/t42-,43-,44?,45?,46+,53-,54-,55?,56?,57-,58?,59?,60+,61?,62-,63?,64+,65+,66+,67+,68?/m0/s1
InChIKeyQUOFFHAWNGRZEE-QHCSLVDKSA-N
XLogP10.24
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.44
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346704
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2S,4R,5S)-2-[(3S,6S)-5-acetamido-6-[(3S,4S,6S)-5-acetamido-6-methyl-4-phenylmethoxy-2-[[(2R,5S,6S)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2S,5R)-3-acetamido-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-3-yl]acetamide
CID 146032752
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 118551276
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
CID 146030377
[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 163018648
[(3S,4S,6S)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346545
[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 118546671
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 174346671) is N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC[C@@H]1O[C@H](O[C@@H]2C(OCc3ccccc3)[C@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)C(NC(C)=O)[C@H]3C)OC3(C)COC(c4ccccc4)O[C@@H]23)C(O[C@H]2O[C@@H](CO)[C@@H](C)C(C)C2OCc2ccccc2)C(C)[C@@H]1C.
What is the InChIKey of N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is QUOFFHAWNGRZEE-QHCSLVDKSA-N. The full InChI is InChI=1S/C68H87NO15/c1-9-53-42(2)45(5)59(81-65-58(44(4)43(3)54(35-70)78-65)73-37-49-27-17-11-18-28-49)66(77-53)82-60-61(74-38-50-29-19-12-20-30-50)67(84-68(8)41-76-63(83-62(60)68)52-33-23-14-24-34-52)80-57-46(6)56(69-47(7)71)64(75-39-51-31-21-13-22-32-51)79-55(57)40-72-36-48-25-15-10-16-26-48/h10-34,42-46,53-67,70H,9,35-41H2,1-8H3,(H,69,71)/t42-,43-,44?,45?,46+,53-,54-,55?,56?,57-,58?,59?,60+,61?,62-,63?,64+,65+,66+,67+,68?/m0/s1.
What are the key properties of N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 1158.44 g/mol, XLogP of 10.24, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5S)-5-[[(6R,8S,8aS)-8-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6R)-6-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-4a-methyl-2-phenyl-7-phenylmethoxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-methyl-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 174346671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).