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

C38H39N3O11 — CID 71602908

About [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 71602908) has the molecular formula C38H39N3O11 and a molecular weight of 713.74 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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: 71602908
• Molecular Formula: C38H39N3O11
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.26
• IUPAC Name: [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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: COC(=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/C38H39N3O11/c1-20(42)49-27-12-13-36(2)26(37(27,3)35(47)41-19-29(43)48-5)16-28(51-33(45)22-10-8-21(17-39)9-11-22)38(4)32(36)31(44)30-25(52-38)15-24(50-34(30)46)23-7-6-14-40-18-23/h6-11,14-15,18,26-28,31-32,44H,12-13,16,19H2,1-5H3,(H,41,47)/t26-,27+,28+,31+,32-,36+,37+,38-/m1/s1
• InChIKey: XRCLQKYZYHWBGT-YIMQSPFDSA-N
• XLogP: 3.65
• TPSA: 204.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	3.65
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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 71602908) is [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 COC(=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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 XRCLQKYZYHWBGT-YIMQSPFDSA-N. The full InChI is InChI=1S/C38H39N3O11/c1-20(42)49-27-12-13-36(2)26(37(27,3)35(47)41-19-29(43)48-5)16-28(51-33(45)22-10-8-21(17-39)9-11-22)38(4)32(36)31(44)30-25(52-38)15-24(50-34(30)46)23-7-6-14-40-18-23/h6-11,14-15,18,26-28,31-32,44H,12-13,16,19H2,1-5H3,(H,41,47)/t26-,27+,28+,31+,32-,36+,37+,38-/m1/s1.

What are the key properties of [(1S,2S,5S,6S,7R,9S,10S,18R)-5-acetyloxy-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 713.74 g/mol, XLogP of 3.65, 7 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-18-hydroxy-6-[(2-methoxy-2-oxoethyl)carbamoyl]-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 71602908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).