[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate

C55H54FNO15 — CID 87741785

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cccc(-c3ccc([C@@H]4[C@@H](CC[C@H](OC(C)=O)c5ccc(F)cc5)C(=O)N4c4ccc(OC(C)=O)cc4)c(OCc4ccccc4)c3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H54FNO15/c1-31(58)65-30-49-52(69-34(4)61)54(71-36(6)63)53(70-35(5)62)51(72-49)41-14-10-13-39(27-41)40-17-24-45(48(28-40)66-29-37-11-8-7-9-12-37)50-46(25-26-47(68-33(3)60)38-15-18-42(56)19-16-38)55(64)57(50)43-20-22-44(23-21-43)67-32(2)59/h7-24,27-28,46-47,49-54H,25-26,29-30H2,1-6H3/t46-,47+,49-,50-,51+,52-,53+,54+/m1/s1
InChIKeyOXQDLBUWODERDW-YPDZKGROSA-N
MW988.03 g/mol
LogP8.58
Rot. Bonds18

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 87741785) has the molecular formula C55H54FNO15 and a molecular weight of 988.03 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID87741785
Molecular FormulaC55H54FNO15
Molecular Weight988.03 g/mol
Exact Mass987.35
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2cccc(-c3ccc([C@@H]4[C@@H](CC[C@H](OC(C)=O)c5ccc(F)cc5)C(=O)N4c4ccc(OC(C)=O)cc4)c(OCc4ccccc4)c3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H54FNO15/c1-31(58)65-30-49-52(69-34(4)61)54(71-36(6)63)53(70-35(5)62)51(72-49)41-14-10-13-39(27-41)40-17-24-45(48(28-40)66-29-37-11-8-7-9-12-37)50-46(25-26-47(68-33(3)60)38-15-18-42(56)19-16-38)55(64)57(50)43-20-22-44(23-21-43)67-32(2)59/h7-24,27-28,46-47,49-54H,25-26,29-30H2,1-6H3/t46-,47+,49-,50-,51+,52-,53+,54+/m1/s1
InChIKeyOXQDLBUWODERDW-YPDZKGROSA-N
XLogP8.58
TPSA196.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.03
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate
CID 89226233
[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70898449
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one
CID 69224969
benzyl N-[[4-[(2S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxy-2-phenylmethoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71048092
[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 58851118
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
CID 69256107
dibenzyl 2-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-oxoazetidin-2-yl]phenyl]prop-2-ynyl]propanedioate
CID 143996783
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate
CID 173152385

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate (CID 87741785) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2cccc(-c3ccc([C@@H]4[C@@H](CC[C@H](OC(C)=O)c5ccc(F)cc5)C(=O)N4c4ccc(OC(C)=O)cc4)c(OCc4ccccc4)c3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is OXQDLBUWODERDW-YPDZKGROSA-N. The full InChI is InChI=1S/C55H54FNO15/c1-31(58)65-30-49-52(69-34(4)61)54(71-36(6)63)53(70-35(5)62)51(72-49)41-14-10-13-39(27-41)40-17-24-45(48(28-40)66-29-37-11-8-7-9-12-37)50-46(25-26-47(68-33(3)60)38-15-18-42(56)19-16-38)55(64)57(50)43-20-22-44(23-21-43)67-32(2)59/h7-24,27-28,46-47,49-54H,25-26,29-30H2,1-6H3/t46-,47+,49-,50-,51+,52-,53+,54+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 988.03 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87741785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).