N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide

C64H91F2NO7 — CID 88594038

IUPACN-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C64H91F2NO7/c1-4-5-6-7-8-9-10-11-12-16-19-31-40-58(69-45-52-34-25-21-26-35-52)62(70-46-53-36-27-22-28-37-53)57(67-60(68)41-32-20-17-14-13-15-18-24-33-51-42-43-55(65)56(66)44-51)47-71-63-50(3)49(2)61-59(73-63)48-72-64(74-61)54-38-29-23-30-39-54/h21-23,25-30,34-39,42-44,49-50,57-59,61-64H,4-20,24,31-33,40-41,45-48H2,1-3H3,(H,67,68)/t49-,50?,57+,58-,59?,61-,62+,63+,64?/m1/s1
InChIKeySRHUTNUWRHBZJG-NLBSKFRXSA-N
MW1024.43 g/mol
LogP15.89
Rot. Bonds37

About N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide

N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide (PubChem CID 88594038) has the molecular formula C64H91F2NO7 and a molecular weight of 1024.43 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide
PubChem CID88594038
Molecular FormulaC64H91F2NO7
Molecular Weight1024.43 g/mol
Exact Mass1023.68
IUPAC NameN-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C64H91F2NO7/c1-4-5-6-7-8-9-10-11-12-16-19-31-40-58(69-45-52-34-25-21-26-35-52)62(70-46-53-36-27-22-28-37-53)57(67-60(68)41-32-20-17-14-13-15-18-24-33-51-42-43-55(65)56(66)44-51)47-71-63-50(3)49(2)61-59(73-63)48-72-64(74-61)54-38-29-23-30-39-54/h21-23,25-30,34-39,42-44,49-50,57-59,61-64H,4-20,24,31-33,40-41,45-48H2,1-3H3,(H,67,68)/t49-,50?,57+,58-,59?,61-,62+,63+,64?/m1/s1
InChIKeySRHUTNUWRHBZJG-NLBSKFRXSA-N
XLogP15.89
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.43
LogP ≤ 515.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide with MolForge

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Related Compounds

disodium;[(4aS,6R,7S,8S,8aR)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-2-phenyl-7-sulfonatooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] sulfate
CID 90664089
disodium;[(2S,3R,4R,5S,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-4,5-bis(phenylmethoxy)-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 90664091
sodium [(2R,3S,4S,5R,6S)-5-acetyloxy-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-phenylmethoxyoctadec-4-enoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] sulfate
CID 90664077
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
N-[(2R,4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11239119
N-[6-(fluoromethyl)-2,4,5-tris(phenylmethoxy)oxan-3-yl]acetamide
CID 562704
alpha-d-Glucopyranoside, phenylmethyl 2-(acetylamino)-2,6-dideoxy-6-fluoro-3,4-bis-O-(phenylmethyl)-
CID 14017608

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide?
The IUPAC name of N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide (CID 88594038) is N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](C)C1C)NC(=O)CCCCCCCCCCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide?
The InChIKey is SRHUTNUWRHBZJG-NLBSKFRXSA-N. The full InChI is InChI=1S/C64H91F2NO7/c1-4-5-6-7-8-9-10-11-12-16-19-31-40-58(69-45-52-34-25-21-26-35-52)62(70-46-53-36-27-22-28-37-53)57(67-60(68)41-32-20-17-14-13-15-18-24-33-51-42-43-55(65)56(66)44-51)47-71-63-50(3)49(2)61-59(73-63)48-72-64(74-61)54-38-29-23-30-39-54/h21-23,25-30,34-39,42-44,49-50,57-59,61-64H,4-20,24,31-33,40-41,45-48H2,1-3H3,(H,67,68)/t49-,50?,57+,58-,59?,61-,62+,63+,64?/m1/s1.
What are the key properties of N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide?
N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide has a molecular weight of 1024.43 g/mol, XLogP of 15.89, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[[(6S,8R,8aR)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)octadecan-2-yl]-11-(3,4-difluorophenyl)undecanamide is sourced from PubChem (CID 88594038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).