[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate

C₄₁H₅₉N₃O₇ — CID 163117298

About [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate (PubChem CID 163117298) has the molecular formula C₄₁H₅₉N₃O₇ and a molecular weight of 705.94 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
• PubChem CID: 163117298
• Molecular Formula: C₄₁H₅₉N₃O₇
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.44
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
• SMILES: COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2C[C@H](CO)C[C@H]3C[C@H](C2)[C@@H](C(C)C)C[C@@H]3Cc2ccc[nH]2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O
• InChI: InChI=1S/C41H59N3O7/c1-24(2)36-18-31(17-34-7-6-11-43-34)30-13-27(23-45)14-33(16-32(36)15-30)39(51-26(4)47)21-35(50-25(3)46)9-8-28-19-40(49-5)38(48)22-37(28)29-10-12-44-41(42)20-29/h6-7,10-11,19-20,22,24,27,30-33,35-36,39,43-45,48H,8-9,12-18,21,23,42H2,1-5H3/t27-,30+,31+,32-,33-,35-,36-,39-/m1/s1
• InChIKey: AGSYTFGSZOLYMG-YZLDIAIXSA-N
• XLogP: 6.27
• TPSA: 156.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?

The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate (CID 163117298) is [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate.

What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?

The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate is COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2C[C@H](CO)C[C@H]3C[C@H](C2)[C@@H](C(C)C)C[C@@H]3Cc2ccc[nH]2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O.

What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?

The InChIKey is AGSYTFGSZOLYMG-YZLDIAIXSA-N. The full InChI is InChI=1S/C41H59N3O7/c1-24(2)36-18-31(17-34-7-6-11-43-34)30-13-27(23-45)14-33(16-32(36)15-30)39(51-26(4)47)21-35(50-25(3)46)9-8-28-19-40(49-5)38(48)22-37(28)29-10-12-44-41(42)20-29/h6-7,10-11,19-20,22,24,27,30-33,35-36,39,43-45,48H,8-9,12-18,21,23,42H2,1-5H3/t27-,30+,31+,32-,33-,35-,36-,39-/m1/s1.

What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate has a molecular weight of 705.94 g/mol, XLogP of 6.27, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate is sourced from PubChem (CID 163117298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163117298 — identifiers, structure, computed properties (public domain)

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