[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C35H45NO18 — CID 164889203

IUPAC[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCC(=O)Nc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H45NO18/c1-17(37)45-15-26-31(32(49-21(5)41)29(47-19(3)39)25(52-26)13-14-28(44)36-24-11-9-8-10-12-24)54-35-34(51-23(7)43)33(50-22(6)42)30(48-20(4)40)27(53-35)16-46-18(2)38/h8-12,25-27,29-35H,13-16H2,1-7H3,(H,36,44)/t25-,26-,27-,29+,30+,31-,32-,33+,34-,35+/m1/s1
InChIKeySPOHRRSBBPNFHG-VXDJQFCDSA-N
MW767.73 g/mol
LogP1.07
Rot. Bonds15

About [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 164889203) has the molecular formula C35H45NO18 and a molecular weight of 767.73 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID164889203
Molecular FormulaC35H45NO18
Molecular Weight767.73 g/mol
Exact Mass767.26
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCC(=O)Nc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H45NO18/c1-17(37)45-15-26-31(32(49-21(5)41)29(47-19(3)39)25(52-26)13-14-28(44)36-24-11-9-8-10-12-24)54-35-34(51-23(7)43)33(50-22(6)42)30(48-20(4)40)27(53-35)16-46-18(2)38/h8-12,25-27,29-35H,13-16H2,1-7H3,(H,36,44)/t25-,26-,27-,29+,30+,31-,32-,33+,34-,35+/m1/s1
InChIKeySPOHRRSBBPNFHG-VXDJQFCDSA-N
XLogP1.07
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.73
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 146162264
ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 164671048
(5,7,24,25,26-Pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate
CID 135062914
[3,5-Diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate
CID 135071827
(2R,3S,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889162
((2R,3S)-3-acetoxy-5-(3-oxo-3-(phenylamino)propyl)tetrahydrofuran-2-yl)methyl acetate
CID 164889173
3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-phenylpropanamide
CID 164889179
(2R,3R,4R,5S,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889198
(2R,3S,4R,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889212
(2R,3R,4R,6R)-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889217
(2S,3S,4S,6S)-2-methyl-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 164889222
2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
CID 67796069

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 164889203) is [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCC(=O)Nc3ccccc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is SPOHRRSBBPNFHG-VXDJQFCDSA-N. The full InChI is InChI=1S/C35H45NO18/c1-17(37)45-15-26-31(32(49-21(5)41)29(47-19(3)39)25(52-26)13-14-28(44)36-24-11-9-8-10-12-24)54-35-34(51-23(7)43)33(50-22(6)42)30(48-20(4)40)27(53-35)16-46-18(2)38/h8-12,25-27,29-35H,13-16H2,1-7H3,(H,36,44)/t25-,26-,27-,29+,30+,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 767.73 g/mol, XLogP of 1.07, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(3-anilino-3-oxopropyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 164889203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).