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

C53H72N4O11 — CID 163134621

About 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (PubChem CID 163134621) has the molecular formula C53H72N4O11 and a molecular weight of 941.18 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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
• PubChem CID: 163134621
• Molecular Formula: C53H72N4O11
• Molecular Weight: 941.18 g/mol
• Exact Mass: 940.52
• IUPAC Name: 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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(OCNC4C=CC5CCCC5C4O)c3)CC(O)C2CCO)cc(OCC2NC(C)CC3(CCCC3)C23C(C(=O)O)C=CC3C2=CCNC(N)=C2)c1O
• InChI: InChI=1S/C53H72N4O11/c1-30-27-52(18-3-4-19-52)53(38(12-13-39(53)51(63)64)33-16-20-55-47(54)25-33)46(57-30)28-66-45-24-34(23-44(65-2)49(45)62)50-37(17-21-58)42(60)26-35(68-50)11-8-31-9-15-41(59)43(22-31)67-29-56-40-14-10-32-6-5-7-36(32)48(40)61/h9-10,12-16,22-25,30,32,35-40,42,46,48,50,55-62H,3-8,11,17-21,26-29,54H2,1-2H3,(H,63,64)
• InChIKey: HLTOLABVLZLBON-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 237.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.18
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (CID 163134621) is 10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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(OCNC4C=CC5CCCC5C4O)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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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 HLTOLABVLZLBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72N4O11/c1-30-27-52(18-3-4-19-52)53(38(12-13-39(53)51(63)64)33-16-20-55-47(54)25-33)46(57-30)28-66-45-24-34(23-44(65-2)49(45)62)50-37(17-21-58)42(60)26-35(68-50)11-8-31-9-15-41(59)43(22-31)67-29-56-40-14-10-32-6-5-7-36(32)48(40)61/h9-10,12-16,22-25,30,32,35-40,42,46,48,50,55-62H,3-8,11,17-21,26-29,54H2,1-2H3,(H,63,64).

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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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 941.18 g/mol, XLogP of 5.46, 16 rotatable bonds, 10 hydrogen bond donors, and 14 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-[[(4-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl)amino]methoxy]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 163134621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).