[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate

C35H42FNO15 — CID 11764072

IUPAC[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](OCc3ccc4ccccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C35H42FNO15/c1-17(38)37-29-31(48-21(5)42)28(36)26(15-44-18(2)39)50-34(29)52-32-30(47-20(4)41)27(16-45-19(3)40)51-35(33(32)49-22(6)43)46-14-23-11-12-24-9-7-8-10-25(24)13-23/h7-13,26-35H,14-16H2,1-6H3,(H,37,38)/t26-,27-,28-,29-,30-,31+,32+,33-,34+,35-/m1/s1
InChIKeyDTFVZPSRBBVAHC-NMLKYSPQSA-N
MW735.71 g/mol
LogP1.96
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11764072) has the molecular formula C35H42FNO15 and a molecular weight of 735.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
PubChem CID11764072
Molecular FormulaC35H42FNO15
Molecular Weight735.71 g/mol
Exact Mass735.25
IUPAC Name[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](OCc3ccc4ccccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C35H42FNO15/c1-17(38)37-29-31(48-21(5)42)28(36)26(15-44-18(2)39)50-34(29)52-32-30(47-20(4)41)27(16-45-19(3)40)51-35(33(32)49-22(6)43)46-14-23-11-12-24-9-7-8-10-25(24)13-23/h7-13,26-35H,14-16H2,1-6H3,(H,37,38)/t26-,27-,28-,29-,30-,31+,32+,33-,34+,35-/m1/s1
InChIKeyDTFVZPSRBBVAHC-NMLKYSPQSA-N
XLogP1.96
TPSA197.52 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 11521038
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 139611506
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53305043
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(2R,3R,4R,5R)-5-acetamido-4,6-diacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 14017626
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
[(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-4,5-bis[(2-deuterioacetyl)oxy]-2-methyloxan-3-yl] 2-deuterioacetate
CID 137350435
[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate
CID 10875954

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate (CID 11764072) is [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](OCc3ccc4ccccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is DTFVZPSRBBVAHC-NMLKYSPQSA-N. The full InChI is InChI=1S/C35H42FNO15/c1-17(38)37-29-31(48-21(5)42)28(36)26(15-44-18(2)39)50-34(29)52-32-30(47-20(4)41)27(16-45-19(3)40)51-35(33(32)49-22(6)43)46-14-23-11-12-24-9-7-8-10-25(24)13-23/h7-13,26-35H,14-16H2,1-6H3,(H,37,38)/t26-,27-,28-,29-,30-,31+,32+,33-,34+,35-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 735.71 g/mol, XLogP of 1.96, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11764072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).