[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate

C42H40N2O10 — CID 160632680

IUPAC[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H40N2O10/c1-24(45)50-23-41(3)31-20-33(53-38(48)27-14-12-25(21-43)13-15-27)42(4)36(40(31,2)17-16-32(41)52-37(47)26-9-6-5-7-10-26)35(46)34-30(54-42)19-29(51-39(34)49)28-11-8-18-44-22-28/h5-15,18-19,22,31-33,35-36,46H,16-17,20,23H2,1-4H3/t31?,32-,33-,35?,36?,40-,41-,42+/m0/s1
InChIKeyIONKULCWHLTXDF-FZBPVQGZSA-N
MW732.79 g/mol
LogP6.21
Rot. Bonds7

About [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate

[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate (PubChem CID 160632680) has the molecular formula C42H40N2O10 and a molecular weight of 732.79 g/mol. Its IUPAC name is [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
PubChem CID160632680
Molecular FormulaC42H40N2O10
Molecular Weight732.79 g/mol
Exact Mass732.27
IUPAC Name[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
SMILESCC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H40N2O10/c1-24(45)50-23-41(3)31-20-33(53-38(48)27-14-12-25(21-43)13-15-27)42(4)36(40(31,2)17-16-32(41)52-37(47)26-9-6-5-7-10-26)35(46)34-30(54-42)19-29(51-39(34)49)28-11-8-18-44-22-28/h5-15,18-19,22,31-33,35-36,46H,16-17,20,23H2,1-4H3/t31?,32-,33-,35?,36?,40-,41-,42+/m0/s1
InChIKeyIONKULCWHLTXDF-FZBPVQGZSA-N
XLogP6.21
TPSA175.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate with MolForge

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Related Compounds

[(2S,5S,6R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] benzoate
CID 10077953
[(1S,2S,5S,6R,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-5-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate
CID 71602666
[(2S,5S,6S,9S,10S)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-methylbenzoate
CID 159401385
[(1S,2S,5S,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl benzoate
CID 73353357
[(2S,6R,10S)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 146157276
[(2S,5S,6S,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 148934030
[(2S,5R,6R,7R,9S,10S,18R)-5,9-diacetyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
CID 164665906
CID 89033318
CID 89033318
[(1R,2S,5S,6S,7R,9R,10R,18S)-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-9-propanoyloxy-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
CID 162873611
[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-methylbenzoate
CID 58370023
[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-chlorobenzoate
CID 58370020
[(2S,5S,6R,9S,10S,18R)-6-(acetyloxymethyl)-18-hydroxy-2,5,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-ethylbenzoate
CID 58370051

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate?
The IUPAC name of [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate (CID 160632680) is [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate?
The canonical SMILES for [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate is CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(O)C3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate?
The InChIKey is IONKULCWHLTXDF-FZBPVQGZSA-N. The full InChI is InChI=1S/C42H40N2O10/c1-24(45)50-23-41(3)31-20-33(53-38(48)27-14-12-25(21-43)13-15-27)42(4)36(40(31,2)17-16-32(41)52-37(47)26-9-6-5-7-10-26)35(46)34-30(54-42)19-29(51-39(34)49)28-11-8-18-44-22-28/h5-15,18-19,22,31-33,35-36,46H,16-17,20,23H2,1-4H3/t31?,32-,33-,35?,36?,40-,41-,42+/m0/s1.
What are the key properties of [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate?
[(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate has a molecular weight of 732.79 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6R,9S,10S)-6-(acetyloxymethyl)-5-benzoyloxy-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate is sourced from PubChem (CID 160632680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).