[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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

C39H42N2O10 — CID 71602816

IUPAC[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIInChI=1S/C39H42N2O10/c1-21(2)34(44)47-20-38(5)28-17-30(50-35(45)24-11-9-23(18-40)10-12-24)39(6)33(37(28,4)14-13-29(38)48-22(3)42)32(43)31-27(51-39)16-26(49-36(31)46)25-8-7-15-41-19-25/h7-12,15-16,19,21,28-30,32-33,43H,13-14,17,20H2,1-6H3/t28-,29+,30+,32+,33-,37+,38+,39-/m1/s1
InChIKeyKCVZIKOQIUERQO-UQGXDOBHSA-N
MW698.77 g/mol
LogP5.56
Rot. Bonds7

About [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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

[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 (PubChem CID 71602816) has the molecular formula C39H42N2O10 and a molecular weight of 698.77 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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
PubChem CID71602816
Molecular FormulaC39H42N2O10
Molecular Weight698.77 g/mol
Exact Mass698.28
IUPAC Name[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIInChI=1S/C39H42N2O10/c1-21(2)34(44)47-20-38(5)28-17-30(50-35(45)24-11-9-23(18-40)10-12-24)39(6)33(37(28,4)14-13-29(38)48-22(3)42)32(43)31-27(51-39)16-26(49-36(31)46)25-8-7-15-41-19-25/h7-12,15-16,19,21,28-30,32-33,43H,13-14,17,20H2,1-6H3/t28-,29+,30+,32+,33-,37+,38+,39-/m1/s1
InChIKeyKCVZIKOQIUERQO-UQGXDOBHSA-N
XLogP5.56
TPSA175.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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?
The IUPAC name of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 71602816) is [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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.
What is the SMILES notation for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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?
The canonical SMILES for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C.
What is the InChIKey of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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?
The InChIKey is KCVZIKOQIUERQO-UQGXDOBHSA-N. The full InChI is InChI=1S/C39H42N2O10/c1-21(2)34(44)47-20-38(5)28-17-30(50-35(45)24-11-9-23(18-40)10-12-24)39(6)33(37(28,4)14-13-29(38)48-22(3)42)32(43)31-27(51-39)16-26(49-36(31)46)25-8-7-15-41-19-25/h7-12,15-16,19,21,28-30,32-33,43H,13-14,17,20H2,1-6H3/t28-,29+,30+,32+,33-,37+,38+,39-/m1/s1.
What are the key properties of [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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?
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 has a molecular weight of 698.77 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-2,6,10-trimethyl-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 is sourced from PubChem (CID 71602816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).