[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate

C35H43NO9 — CID 162849678

IUPAC[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(=O)c3cccnc3)[C@@H](OC(C)=O)CC[C@@H](C)[C@@]23C[C@@H]1C(C)(C)O3
InChIInChI=1S/C35H43NO9/c1-7-21(2)30(38)43-28-26-18-35(45-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)29(28)44-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-29H,7,15-16,18,20H2,1-6H3/t21-,22-,26+,27+,28+,29-,34+,35+/m1/s1
InChIKeyQNMBMXYOOHIPPU-JVEQHKKFSA-N
MW621.73 g/mol
LogP5.34
Rot. Bonds9

About [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate

[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (PubChem CID 162849678) has the molecular formula C35H43NO9 and a molecular weight of 621.73 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
PubChem CID162849678
Molecular FormulaC35H43NO9
Molecular Weight621.73 g/mol
Exact Mass621.29
IUPAC Name[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
SMILESCC[C@@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(=O)c3cccnc3)[C@@H](OC(C)=O)CC[C@@H](C)[C@@]23C[C@@H]1C(C)(C)O3
InChIInChI=1S/C35H43NO9/c1-7-21(2)30(38)43-28-26-18-35(45-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)29(28)44-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-29H,7,15-16,18,20H2,1-6H3/t21-,22-,26+,27+,28+,29-,34+,35+/m1/s1
InChIKeyQNMBMXYOOHIPPU-JVEQHKKFSA-N
XLogP5.34
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,6S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
CID 102147741
[(1R,2R,5S,6S,7S,8S,9S)-7-acetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 162978732
[(1R,2S,4S,5R,6R,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
CID 162921314
(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,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
(5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 73044307
[(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 56677245
[(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 162963374
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514
(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate
CID 75016098
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10676127

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate (CID 162849678) is [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is CC[C@@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(=O)c3cccnc3)[C@@H](OC(C)=O)CC[C@@H](C)[C@@]23C[C@@H]1C(C)(C)O3.
What is the InChIKey of [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?
The InChIKey is QNMBMXYOOHIPPU-JVEQHKKFSA-N. The full InChI is InChI=1S/C35H43NO9/c1-7-21(2)30(38)43-28-26-18-35(45-33(26,5)6)22(3)15-16-27(42-23(4)37)34(35,20-41-31(39)25-14-11-17-36-19-25)29(28)44-32(40)24-12-9-8-10-13-24/h8-14,17,19,21-22,26-29H,7,15-16,18,20H2,1-6H3/t21-,22-,26+,27+,28+,29-,34+,35+/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate?
[(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate has a molecular weight of 621.73 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 162849678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).