N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C76H87NO18 — CID 24866591

IUPACN-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C76H87NO18/c1-48-62(81-41-52-27-13-6-14-28-52)66(84-44-55-33-19-9-20-34-55)69(85-45-56-35-21-10-22-36-56)75(89-48)94-68-64(83-43-54-31-17-8-18-32-54)50(3)90-76(71(68)95-73-60(77-51(4)78)61(79)65-59(91-73)47-87-72(92-65)58-39-25-12-26-40-58)93-67-63(82-42-53-29-15-7-16-30-53)49(2)88-74(80-5)70(67)86-46-57-37-23-11-24-38-57/h6-40,48-50,59-76,79H,41-47H2,1-5H3,(H,77,78)/t48-,49-,50-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72?,73-,74+,75-,76-/m0/s1
InChIKeyOLHSRFQBWYMWOR-ITWWSZKOSA-N
MW1302.52 g/mol
LogP10.24
Rot. Bonds27

About N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 24866591) has the molecular formula C76H87NO18 and a molecular weight of 1302.52 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID24866591
Molecular FormulaC76H87NO18
Molecular Weight1302.52 g/mol
Exact Mass1301.59
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C76H87NO18/c1-48-62(81-41-52-27-13-6-14-28-52)66(84-44-55-33-19-9-20-34-55)69(85-45-56-35-21-10-22-36-56)75(89-48)94-68-64(83-43-54-31-17-8-18-32-54)50(3)90-76(71(68)95-73-60(77-51(4)78)61(79)65-59(91-73)47-87-72(92-65)58-39-25-12-26-40-58)93-67-63(82-42-53-29-15-7-16-30-53)49(2)88-74(80-5)70(67)86-46-57-37-23-11-24-38-57/h6-40,48-50,59-76,79H,41-47H2,1-5H3,(H,77,78)/t48-,49-,50-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72?,73-,74+,75-,76-/m0/s1
InChIKeyOLHSRFQBWYMWOR-ITWWSZKOSA-N
XLogP10.24
TPSA197.01 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.52
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101116672
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
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 15298784
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
(4aR,6S,7R,8R,8aR)-8-[[(4aR,6S,7S,8R,8aR)-8-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 102349967
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 24866591) is N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is OLHSRFQBWYMWOR-ITWWSZKOSA-N. The full InChI is InChI=1S/C76H87NO18/c1-48-62(81-41-52-27-13-6-14-28-52)66(84-44-55-33-19-9-20-34-55)69(85-45-56-35-21-10-22-36-56)75(89-48)94-68-64(83-43-54-31-17-8-18-32-54)50(3)90-76(71(68)95-73-60(77-51(4)78)61(79)65-59(91-73)47-87-72(92-65)58-39-25-12-26-40-58)93-67-63(82-42-53-29-15-7-16-30-53)49(2)88-74(80-5)70(67)86-46-57-37-23-11-24-38-57/h6-40,48-50,59-76,79H,41-47H2,1-5H3,(H,77,78)/t48-,49-,50-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72?,73-,74+,75-,76-/m0/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 1302.52 g/mol, XLogP of 10.24, 27 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 24866591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).