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

C94H101NO18 — CID 131980776

IUPACbenzyl 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
SMILESO=C(OCc1ccccc1)N(CCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@H]3OC4COC(c5ccccc5)O[C@@H]4C(O)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C94H101NO18/c96-81-82-80(67-106-90(111-82)77-52-30-10-31-53-77)110-92(85(81)101-59-71-40-18-4-19-41-71)112-84-79(66-99-58-70-38-16-3-17-39-70)109-93(89(105-63-75-48-26-8-27-49-75)87(84)103-61-73-44-22-6-23-45-73)113-83-78(65-98-57-69-36-14-2-15-37-69)108-91(88(104-62-74-46-24-7-25-47-74)86(83)102-60-72-42-20-5-21-43-72)100-55-33-11-32-54-95(56-68-34-12-1-13-35-68)94(97)107-64-76-50-28-9-29-51-76/h1-10,12-31,34-53,78-93,96H,11,32-33,54-67H2/t78?,79?,80?,81?,82-,83+,84-,85?,86?,87?,88?,89?,90?,91+,92+,93-/m0/s1
InChIKeyBSOAMMBQMMTXQX-BGHXTXCLSA-N
MW1532.83 g/mol
LogP15.79
Rot. Bonds39

About 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

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 (PubChem CID 131980776) has the molecular formula C94H101NO18 and a molecular weight of 1532.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID131980776
Molecular FormulaC94H101NO18
Molecular Weight1532.83 g/mol
Exact Mass1531.70
IUPAC Namebenzyl 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
SMILESO=C(OCc1ccccc1)N(CCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@H]3OC4COC(c5ccccc5)O[C@@H]4C(O)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C94H101NO18/c96-81-82-80(67-106-90(111-82)77-52-30-10-31-53-77)110-92(85(81)101-59-71-40-18-4-19-41-71)112-84-79(66-99-58-70-38-16-3-17-39-70)109-93(89(105-63-75-48-26-8-27-49-75)87(84)103-61-73-44-22-6-23-45-73)113-83-78(65-98-57-69-36-14-2-15-37-69)108-91(88(104-62-74-46-24-7-25-47-74)86(83)102-60-72-42-20-5-21-43-72)100-55-33-11-32-54-95(56-68-34-12-1-13-35-68)94(97)107-64-76-50-28-9-29-51-76/h1-10,12-31,34-53,78-93,96H,11,32-33,54-67H2/t78?,79?,80?,81?,82-,83+,84-,85?,86?,87?,88?,89?,90?,91+,92+,93-/m0/s1
InChIKeyBSOAMMBQMMTXQX-BGHXTXCLSA-N
XLogP15.79
TPSA188.22 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.83
LogP ≤ 515.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[6-[[(4aR,6R,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]hexyl]-N-benzylcarbamate
CID 10985588
[(2S,4aR,6R,7R,8R,8aR)-6-[(2R,3S,4S,5R,6S)-6-[5-[benzyl(carboxy)amino]pentoxy]-4,5-bis(naphthalen-2-ylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]imino-iminoazanium
CID 121396125
[6-[6-[2-[6-[3-[benzyl(phenylmethoxycarbonyl)amino]propoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[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 177437233
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
(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
N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate
CID 121396119
[(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
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCc1ccccc1)N(CCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O[C@H]3OC4COC(c5ccccc5)O[C@@H]4C(O)C3OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BSOAMMBQMMTXQX-BGHXTXCLSA-N. The full InChI is InChI=1S/C94H101NO18/c96-81-82-80(67-106-90(111-82)77-52-30-10-31-53-77)110-92(85(81)101-59-71-40-18-4-19-41-71)112-84-79(66-99-58-70-38-16-3-17-39-70)109-93(89(105-63-75-48-26-8-27-49-75)87(84)103-61-73-44-22-6-23-45-73)113-83-78(65-98-57-69-36-14-2-15-37-69)108-91(88(104-62-74-46-24-7-25-47-74)86(83)102-60-72-42-20-5-21-43-72)100-55-33-11-32-54-95(56-68-34-12-1-13-35-68)94(97)107-64-76-50-28-9-29-51-76/h1-10,12-31,34-53,78-93,96H,11,32-33,54-67H2/t78?,79?,80?,81?,82-,83+,84-,85?,86?,87?,88?,89?,90?,91+,92+,93-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1532.83 g/mol, XLogP of 15.79, 39 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131980776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).