[(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

C41H46N2O10 — CID 71602666

About [(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

[(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 (PubChem CID 71602666) has the molecular formula C41H46N2O10 and a molecular weight of 726.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 71602666
• Molecular Formula: C41H46N2O10
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.32
• IUPAC Name: [(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
• SMILES: CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C41H46N2O10/c1-22(2)35(45)49-21-40(6)29-18-31(52-37(47)25-12-10-24(19-42)11-13-25)41(7)34(39(29,5)15-14-30(40)51-36(46)23(3)4)33(44)32-28(53-41)17-27(50-38(32)48)26-9-8-16-43-20-26/h8-13,16-17,20,22-23,29-31,33-34,44H,14-15,18,21H2,1-7H3/t29-,30+,31+,33+,34-,39+,40+,41-/m1/s1
• InChIKey: LNHXCGUBABIYJG-XFMJBVJYSA-N
• XLogP: 6.19
• TPSA: 175.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(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?

The InChIKey is LNHXCGUBABIYJG-XFMJBVJYSA-N. The full InChI is InChI=1S/C41H46N2O10/c1-22(2)35(45)49-21-40(6)29-18-31(52-37(47)25-12-10-24(19-42)11-13-25)41(7)34(39(29,5)15-14-30(40)51-36(46)23(3)4)33(44)32-28(53-41)17-27(50-38(32)48)26-9-8-16-43-20-26/h8-13,16-17,20,22-23,29-31,33-34,44H,14-15,18,21H2,1-7H3/t29-,30+,31+,33+,34-,39+,40+,41-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 726.82 g/mol, XLogP of 6.19, 8 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)-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 is sourced from PubChem (CID 71602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).