[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

C41H43NO12 — CID 163001983

IUPAC[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/t30-,32+,33+,34+,35+,39-,40-,41-/m0/s1
InChIKeyHDEHKRKYWFVKMW-SUBCQODBSA-N
MW741.79 g/mol
LogP4.66
Rot. Bonds10

About [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate

[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (PubChem CID 163001983) has the molecular formula C41H43NO12 and a molecular weight of 741.79 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
PubChem CID163001983
Molecular FormulaC41H43NO12
Molecular Weight741.79 g/mol
Exact Mass741.28
IUPAC Name[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/t30-,32+,33+,34+,35+,39-,40-,41-/m0/s1
InChIKeyHDEHKRKYWFVKMW-SUBCQODBSA-N
XLogP4.66
TPSA173.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 5322135
[12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 78385642
[8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 78097888
[(1S,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162999802
[(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
[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
CID 163031022
[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102401939
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10483542
[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102075765
[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 163026680
[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163042597
[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 163044679

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate (CID 163001983) is [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1cccnc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?
The InChIKey is HDEHKRKYWFVKMW-SUBCQODBSA-N. The full InChI is InChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/t30-,32+,33+,34+,35+,39-,40-,41-/m0/s1.
What are the key properties of [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate?
[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate has a molecular weight of 741.79 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163001983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).