[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate

C53H60F17N3O25 — CID 10796587

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C53H60F17N3O25/c1-23(74)85-18-32-35(91-25(3)76)37(93-27(5)78)39(95-29(7)80)41(97-32)88-20-45(73-34(82)16-72-44(84)87-17-31-12-10-9-11-13-31,21-89-42-40(96-30(8)81)38(94-28(6)79)36(92-26(4)77)33(98-42)19-86-24(2)75)22-90-43(83)71-15-14-46(54,55)47(56,57)48(58,59)49(60,61)50(62,63)51(64,65)52(66,67)53(68,69)70/h9-13,32-33,35-42H,14-22H2,1-8H3,(H,71,83)(H,72,84)(H,73,82)/t32-,33-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyJLOIOFONQPJTOB-FVTIPSFYSA-N
MW1462.02 g/mol
LogP5.09
Rot. Bonds32

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate (PubChem CID 10796587) has the molecular formula C53H60F17N3O25 and a molecular weight of 1462.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate
PubChem CID10796587
Molecular FormulaC53H60F17N3O25
Molecular Weight1462.02 g/mol
Exact Mass1461.32
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C53H60F17N3O25/c1-23(74)85-18-32-35(91-25(3)76)37(93-27(5)78)39(95-29(7)80)41(97-32)88-20-45(73-34(82)16-72-44(84)87-17-31-12-10-9-11-13-31,21-89-42-40(96-30(8)81)38(94-28(6)79)36(92-26(4)77)33(98-42)19-86-24(2)75)22-90-43(83)71-15-14-46(54,55)47(56,57)48(58,59)49(60,61)50(62,63)51(64,65)52(66,67)53(68,69)70/h9-13,32-33,35-42H,14-22H2,1-8H3,(H,71,83)(H,72,84)(H,73,82)/t32-,33-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1
InChIKeyJLOIOFONQPJTOB-FVTIPSFYSA-N
XLogP5.09
TPSA353.08 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.02
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)amino]acetate
CID 363224
[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 134831805
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044
[3,4,6-Triacetyloxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]methyl acetate
CID 321245
benzyl (2S,3R)-3-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 10698379
benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 10769477
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[[2-[[4-[[4-(1,3-dioxolan-2-yl)phenyl]methylamino]-4-oxobutanoyl]amino]acetyl]amino]-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate
CID 10772862
[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58678912
ethyl 4-[(2S,3R,4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-(methoxymethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 68026662
benzyl (2S)-2-[[(2S)-2-[[4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoate
CID 68026738
(2S)-2-[[(2S)-2-[[4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid
CID 68026740
(2S)-2-[[(2S)-2-[[4-[(2S,3R,4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-(methoxymethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 68026753

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate (CID 10796587) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC(COC(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)NC(=O)CNC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate?
The InChIKey is JLOIOFONQPJTOB-FVTIPSFYSA-N. The full InChI is InChI=1S/C53H60F17N3O25/c1-23(74)85-18-32-35(91-25(3)76)37(93-27(5)78)39(95-29(7)80)41(97-32)88-20-45(73-34(82)16-72-44(84)87-17-31-12-10-9-11-13-31,21-89-42-40(96-30(8)81)38(94-28(6)79)36(92-26(4)77)33(98-42)19-86-24(2)75)22-90-43(83)71-15-14-46(54,55)47(56,57)48(58,59)49(60,61)50(62,63)51(64,65)52(66,67)53(68,69)70/h9-13,32-33,35-42H,14-22H2,1-8H3,(H,71,83)(H,72,84)(H,73,82)/t32-,33-,35+,36+,37+,38+,39-,40-,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate has a molecular weight of 1462.02 g/mol, XLogP of 5.09, 32 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10796587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).