10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid

C44H59N3O11 — CID 163166597

About 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid

10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (PubChem CID 163166597) has the molecular formula C44H59N3O11 and a molecular weight of 805.97 g/mol. Its IUPAC name is 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid.

Molecular Properties

• Compound Name: 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
• PubChem CID: 163166597
• Molecular Formula: C44H59N3O11
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.41
• IUPAC Name: 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
• SMILES: COc1cc(C2OC(CCc3ccc(O)c(OCO)c3)CC(O)C2CCO)cc(OCC2NC(C)CC3(CCCC3)C23C(C(=O)O)C=CC3C2=CCNC(N)=C2)c1O
• InChI: InChI=1S/C44H59N3O11/c1-25-22-43(13-3-4-14-43)44(31(8-9-32(44)42(53)54)27-11-15-46-39(45)20-27)38(47-25)23-56-37-19-28(18-36(55-2)40(37)52)41-30(12-16-48)34(51)21-29(58-41)7-5-26-6-10-33(50)35(17-26)57-24-49/h6,8-11,17-20,25,29-32,34,38,41,46-52H,3-5,7,12-16,21-24,45H2,1-2H3,(H,53,54)
• InChIKey: SYVOSFIFSXRINK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 225.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?

The IUPAC name of 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (CID 163166597) is 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid.

What is the SMILES notation for 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?

The canonical SMILES for 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid is COc1cc(C2OC(CCc3ccc(O)c(OCO)c3)CC(O)C2CCO)cc(OCC2NC(C)CC3(CCCC3)C23C(C(=O)O)C=CC3C2=CCNC(N)=C2)c1O.

What is the InChIKey of 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?

The InChIKey is SYVOSFIFSXRINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N3O11/c1-25-22-43(13-3-4-14-43)44(31(8-9-32(44)42(53)54)27-11-15-46-39(45)20-27)38(47-25)23-56-37-19-28(18-36(55-2)40(37)52)41-30(12-16-48)34(51)21-29(58-41)7-5-26-6-10-33(50)35(17-26)57-24-49/h6,8-11,17-20,25,29-32,34,38,41,46-52H,3-5,7,12-16,21-24,45H2,1-2H3,(H,53,54).

What are the key properties of 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?

10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid has a molecular weight of 805.97 g/mol, XLogP of 4.15, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid is sourced from PubChem (CID 163166597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).