[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate

C41H43NO12 — CID 101154584

IUPAC[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]3[C@@H](OC(C)=O)[C@@]2(OC3(C)C)[C@@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIInChI=1S/C41H43NO12/c1-24(43)49-32-34(52-36(46)27-16-11-8-12-17-27)39(5)30(51-31(45)20-19-26-14-9-7-10-15-26)22-29-33(50-25(2)44)41(39,54-38(29,3)4)40(6,48)35(32)53-37(47)28-18-13-21-42-23-28/h7-21,23,29-30,32-35,48H,22H2,1-6H3/b20-19+/t29-,30-,32+,33+,34-,35-,39+,40-,41-/m0/s1
InChIKeyKVALLMPODLLLKE-KYMYFPFXSA-N
MW741.79 g/mol
LogP4.66
Rot. Bonds9

About [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate

[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate (PubChem CID 101154584) has the molecular formula C41H43NO12 and a molecular weight of 741.79 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
PubChem CID101154584
Molecular FormulaC41H43NO12
Molecular Weight741.79 g/mol
Exact Mass741.28
IUPAC Name[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]3[C@@H](OC(C)=O)[C@@]2(OC3(C)C)[C@@](C)(O)[C@H]1OC(=O)c1cccnc1
InChIInChI=1S/C41H43NO12/c1-24(43)49-32-34(52-36(46)27-16-11-8-12-17-27)39(5)30(51-31(45)20-19-26-14-9-7-10-15-26)22-29-33(50-25(2)44)41(39,54-38(29,3)4)40(6,48)35(32)53-37(47)28-18-13-21-42-23-28/h7-21,23,29-30,32-35,48H,22H2,1-6H3/b20-19+/t29-,30-,32+,33+,34-,35-,39+,40-,41-/m0/s1
InChIKeyKVALLMPODLLLKE-KYMYFPFXSA-N
XLogP4.66
TPSA173.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
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 [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-2,3,12-trihydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162930820
[12-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 162859550
[(1S,2S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 102583508
[(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
[(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
[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
[(2S,5S,6S)-12-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 5322008
(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
(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
CID 162973141
[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-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
[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
CID 162904169

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate (CID 101154584) is [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate is CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]3[C@@H](OC(C)=O)[C@@]2(OC3(C)C)[C@@](C)(O)[C@H]1OC(=O)c1cccnc1.
What is the InChIKey of [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate?
The InChIKey is KVALLMPODLLLKE-KYMYFPFXSA-N. The full InChI is InChI=1S/C41H43NO12/c1-24(43)49-32-34(52-36(46)27-16-11-8-12-17-27)39(5)30(51-31(45)20-19-26-14-9-7-10-15-26)22-29-33(50-25(2)44)41(39,54-38(29,3)4)40(6,48)35(32)53-37(47)28-18-13-21-42-23-28/h7-21,23,29-30,32-35,48H,22H2,1-6H3/b20-19+/t29-,30-,32+,33+,34-,35-,39+,40-,41-/m0/s1.
What are the key properties of [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate?
[(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate has a molecular weight of 741.79 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5R,6R,7S,9S,12R)-4,12-diacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 101154584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).