[(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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

C39H41N3O11 — CID 71602909

About [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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

[(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 71602909) has the molecular formula C39H41N3O11 and a molecular weight of 727.77 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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: [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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: 71602909
• Molecular Formula: C39H41N3O11
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.27
• IUPAC Name: [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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
• SMILES: CCOC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
• InChI: InChI=1S/C39H41N3O11/c1-6-49-30(44)20-42-36(48)38(4)27-17-29(52-34(46)23-11-9-22(18-40)10-12-23)39(5)33(37(27,3)14-13-28(38)50-21(2)43)32(45)31-26(53-39)16-25(51-35(31)47)24-8-7-15-41-19-24/h7-12,15-16,19,27-29,32-33,45H,6,13-14,17,20H2,1-5H3,(H,42,48)/t27-,28+,29+,32+,33-,37+,38+,39-/m1/s1
• InChIKey: ZHFUYHOZGXWEDP-RGVPOABSSA-N
• XLogP: 4.04
• TPSA: 204.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 71602909) is [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 CCOC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21.

What is the InChIKey of [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 ZHFUYHOZGXWEDP-RGVPOABSSA-N. The full InChI is InChI=1S/C39H41N3O11/c1-6-49-30(44)20-42-36(48)38(4)27-17-29(52-34(46)23-11-9-22(18-40)10-12-23)39(5)33(37(27,3)14-13-28(38)50-21(2)43)32(45)31-26(53-39)16-25(51-35(31)47)24-8-7-15-41-19-24/h7-12,15-16,19,27-29,32-33,45H,6,13-14,17,20H2,1-5H3,(H,42,48)/t27-,28+,29+,32+,33-,37+,38+,39-/m1/s1.

What are the key properties of [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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?

[(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 727.77 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-6-[(2-ethoxy-2-oxoethyl)carbamoyl]-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 71602909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).