benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate

C87H95NO18 — CID 58966162

IUPACbenzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESO=C(NCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O)C3OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C87H95NO18/c89-74-75-73(61-99-83(104-75)70-47-27-9-28-48-70)103-85(78(74)94-53-64-35-15-3-16-36-64)105-77-72(60-92-52-63-33-13-2-14-34-63)102-86(82(98-57-68-43-23-7-24-44-68)80(77)96-55-66-39-19-5-20-40-66)106-76-71(59-91-51-62-31-11-1-12-32-62)101-84(93-50-30-10-29-49-88-87(90)100-58-69-45-25-8-26-46-69)81(97-56-67-41-21-6-22-42-67)79(76)95-54-65-37-17-4-18-38-65/h1-9,11-28,31-48,71-86,89H,10,29-30,49-61H2,(H,88,90)/t71?,72?,73?,74-,75-,76-,77-,78?,79-,80-,81?,82?,83?,84+,85-,86-/m0/s1
InChIKeyJNJDTHKKWPLCPB-VNNRGTGNSA-N
MW1442.71 g/mol
LogP13.88
Rot. Bonds37

About benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate

benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 58966162) has the molecular formula C87H95NO18 and a molecular weight of 1442.71 g/mol. Its IUPAC name is benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
PubChem CID58966162
Molecular FormulaC87H95NO18
Molecular Weight1442.71 g/mol
Exact Mass1441.65
IUPAC Namebenzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESO=C(NCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O)C3OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C87H95NO18/c89-74-75-73(61-99-83(104-75)70-47-27-9-28-48-70)103-85(78(74)94-53-64-35-15-3-16-36-64)105-77-72(60-92-52-63-33-13-2-14-34-63)102-86(82(98-57-68-43-23-7-24-44-68)80(77)96-55-66-39-19-5-20-40-66)106-76-71(59-91-51-62-31-11-1-12-32-62)101-84(93-50-30-10-29-49-88-87(90)100-58-69-45-25-8-26-46-69)81(97-56-67-41-21-6-22-42-67)79(76)95-54-65-37-17-4-18-38-65/h1-9,11-28,31-48,71-86,89H,10,29-30,49-61H2,(H,88,90)/t71?,72?,73?,74-,75-,76-,77-,78?,79-,80-,81?,82?,83?,84+,85-,86-/m0/s1
InChIKeyJNJDTHKKWPLCPB-VNNRGTGNSA-N
XLogP13.88
TPSA197.01 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.71
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate with MolForge

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Related Compounds

benzyl N-[5-[(2R,4S,5R)-5-[(2S,4R,5S)-5-[[(6R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 89333149
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-[5-[(2R,5R)-5-[(2S,5S)-5-[[(6R,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate
CID 131980776
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
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
[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177489217
[(3R,4R,6S)-6-[[(6R,8S,8aS)-6-[(3S,4R,6S)-6-[(3R,4R,6R)-4,5-bis(phenylmethoxy)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzoyloxy-4-[(2R,4R,5S)-3-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate;[(3R,4R,6S)-3-benzoyloxy-4-[(2R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate;benzyl N-[5-[(2R,4R,5R)-5-[(2S,4R,5S)-5-[[(6R,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate;(3R,6R)-2,6-dimethyl-3,4,5-tris(phenylmethoxy)oxane
CID 159178513
benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 10581495
(4aR,6S,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 102327023
(4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101206015
[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,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]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The IUPAC name of benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 58966162) is benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate is O=C(NCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@@H]3OC4COC(c5ccccc5)O[C@@H]4[C@H](O)C3OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
The InChIKey is JNJDTHKKWPLCPB-VNNRGTGNSA-N. The full InChI is InChI=1S/C87H95NO18/c89-74-75-73(61-99-83(104-75)70-47-27-9-28-48-70)103-85(78(74)94-53-64-35-15-3-16-36-64)105-77-72(60-92-52-63-33-13-2-14-34-63)102-86(82(98-57-68-43-23-7-24-44-68)80(77)96-55-66-39-19-5-20-40-66)106-76-71(59-91-51-62-31-11-1-12-32-62)101-84(93-50-30-10-29-49-88-87(90)100-58-69-45-25-8-26-46-69)81(97-56-67-41-21-6-22-42-67)79(76)95-54-65-37-17-4-18-38-65/h1-9,11-28,31-48,71-86,89H,10,29-30,49-61H2,(H,88,90)/t71?,72?,73?,74-,75-,76-,77-,78?,79-,80-,81?,82?,83?,84+,85-,86-/m0/s1.
What are the key properties of benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate?
benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 1442.71 g/mol, XLogP of 13.88, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2R,4S,5S)-5-[(2S,4S,5S)-5-[[(6S,8S,8aR)-8-hydroxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 58966162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).