[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate

C36H45NO17 — CID 101093267

IUPAC[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate
SMILESCCC(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)C(=O)C3C(OC(C)=O)C2(O[C@@]3(C)COC(=O)c2cccnc2)[C@@]1(C)O
InChIInChI=1S/C36H45NO17/c1-10-17(2)31(44)53-29-26(49-19(4)39)30(52-22(7)42)35(16-47-18(3)38)28(51-21(6)41)25(43)24-27(50-20(5)40)36(35,34(29,9)46)54-33(24,8)15-48-32(45)23-12-11-13-37-14-23/h11-14,17,24,26-30,46H,10,15-16H2,1-9H3/t17?,24?,26-,27?,28+,29-,30-,33-,34-,35+,36?/m0/s1
InChIKeyVZNBBVMTJYKZLE-VKJKWORRSA-N
MW763.75 g/mol
LogP0.96
Rot. Bonds12

About [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate

[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate (PubChem CID 101093267) has the molecular formula C36H45NO17 and a molecular weight of 763.75 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate
PubChem CID101093267
Molecular FormulaC36H45NO17
Molecular Weight763.75 g/mol
Exact Mass763.27
IUPAC Name[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate
SMILESCCC(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)C(=O)C3C(OC(C)=O)C2(O[C@@]3(C)COC(=O)c2cccnc2)[C@@]1(C)O
InChIInChI=1S/C36H45NO17/c1-10-17(2)31(44)53-29-26(49-19(4)39)30(52-22(7)42)35(16-47-18(3)38)28(51-21(6)41)25(43)24-27(50-20(5)40)36(35,34(29,9)46)54-33(24,8)15-48-32(45)23-12-11-13-37-14-23/h11-14,17,24,26-30,46H,10,15-16H2,1-9H3/t17?,24?,26-,27?,28+,29-,30-,33-,34-,35+,36?/m0/s1
InChIKeyVZNBBVMTJYKZLE-VKJKWORRSA-N
XLogP0.96
TPSA243.52 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.75
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate (CID 101093267) is [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate is CCC(C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)C(=O)C3C(OC(C)=O)C2(O[C@@]3(C)COC(=O)c2cccnc2)[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate?
The InChIKey is VZNBBVMTJYKZLE-VKJKWORRSA-N. The full InChI is InChI=1S/C36H45NO17/c1-10-17(2)31(44)53-29-26(49-19(4)39)30(52-22(7)42)35(16-47-18(3)38)28(51-21(6)41)25(43)24-27(50-20(5)40)36(35,34(29,9)46)54-33(24,8)15-48-32(45)23-12-11-13-37-14-23/h11-14,17,24,26-30,46H,10,15-16H2,1-9H3/t17?,24?,26-,27?,28+,29-,30-,33-,34-,35+,36?/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate?
[(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate has a molecular weight of 763.75 g/mol, XLogP of 0.96, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S,7S,10R,12R)-4,5,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-3-(2-methylbutanoyloxy)-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 101093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).