[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate

C35H41NO12 — CID 177394477

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O
InChIInChI=1S/C35H41NO12/c1-19-15-26(46-32(42)24-13-14-28(40)36(7)17-24)30(45-22(4)39)34(18-43-20(2)37)27(47-31(41)23-11-9-8-10-12-23)16-25-29(44-21(3)38)35(19,34)48-33(25,5)6/h8-14,17,19,25-27,29-30H,15-16,18H2,1-7H3/t19-,25-,26+,27+,29-,30+,34-,35-/m1/s1
InChIKeyNVBDBLQYLIUKGE-QEOXIDFVSA-N
MW667.71 g/mol
LogP3.16
Rot. Bonds8

About [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate

[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 177394477) has the molecular formula C35H41NO12 and a molecular weight of 667.71 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID177394477
Molecular FormulaC35H41NO12
Molecular Weight667.71 g/mol
Exact Mass667.26
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O
InChIInChI=1S/C35H41NO12/c1-19-15-26(46-32(42)24-13-14-28(40)36(7)17-24)30(45-22(4)39)34(18-43-20(2)37)27(47-31(41)23-11-9-8-10-12-23)16-25-29(44-21(3)38)35(19,34)48-33(25,5)6/h8-14,17,19,25-27,29-30H,15-16,18H2,1-7H3/t19-,25-,26+,27+,29-,30+,34-,35-/m1/s1
InChIKeyNVBDBLQYLIUKGE-QEOXIDFVSA-N
XLogP3.16
TPSA162.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

[(1R,2S,4R,5S,6S,7S,9R,12S)-4,5,12-triacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 162874081
[12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 85384562
[(1R,2R,4S,5S,6R,7S,9S,12S)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162959314
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 102401512
[5,12-diacetyloxy-4-benzoyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 569216
[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 75026315
(5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 73044307
(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 162894197
[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 163011326
[4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 72799296
[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163002344
[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162885790

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate (CID 177394477) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate is CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is NVBDBLQYLIUKGE-QEOXIDFVSA-N. The full InChI is InChI=1S/C35H41NO12/c1-19-15-26(46-32(42)24-13-14-28(40)36(7)17-24)30(45-22(4)39)34(18-43-20(2)37)27(47-31(41)23-11-9-8-10-12-23)16-25-29(44-21(3)38)35(19,34)48-33(25,5)6/h8-14,17,19,25-27,29-30H,15-16,18H2,1-7H3/t19-,25-,26+,27+,29-,30+,34-,35-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 667.71 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 177394477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).