2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

C55H70N2O13 — CID 161337041

About 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 161337041) has the molecular formula C55H70N2O13 and a molecular weight of 967.17 g/mol. Its IUPAC name is 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
• PubChem CID: 161337041
• Molecular Formula: C55H70N2O13
• Molecular Weight: 967.17 g/mol
• Exact Mass: 966.49
• IUPAC Name: 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
• SMILES: COCCCCCCNC(=O)COC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C4=CC(=O)OC4)CCC32O)C1.Cc1ccc2c(c1)OC1=CC(=O)C=CC1C2c1ccc(NC(=O)CO)cc1C(=O)O
• InChI: InChI=1S/C32H51NO7.C23H19NO6/c1-30-12-10-23(39-20-28(35)33-14-6-4-5-7-15-38-3)17-22(30)8-9-25-26(30)18-27(34)31(2)24(11-13-32(25,31)37)21-16-29(36)40-19-21;1-12-2-5-16-19(8-12)30-20-10-14(26)4-7-17(20)22(16)15-6-3-13(24-21(27)11-25)9-18(15)23(28)29/h16,22-27,34,37H,4-15,17-20H2,1-3H3,(H,33,35);2-10,17,22,25H,11H2,1H3,(H,24,27)(H,28,29)
• InChIKey: VMEBYMBLWWGQRE-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 227.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.17
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The IUPAC name of 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 161337041) is 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

What is the SMILES notation for 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The canonical SMILES for 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is COCCCCCCNC(=O)COC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C4=CC(=O)OC4)CCC32O)C1.Cc1ccc2c(c1)OC1=CC(=O)C=CC1C2c1ccc(NC(=O)CO)cc1C(=O)O.

What is the InChIKey of 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The InChIKey is VMEBYMBLWWGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO7.C23H19NO6/c1-30-12-10-23(39-20-28(35)33-14-6-4-5-7-15-38-3)17-22(30)8-9-25-26(30)18-27(34)31(2)24(11-13-32(25,31)37)21-16-29(36)40-19-21;1-12-2-5-16-19(8-12)30-20-10-14(26)4-7-17(20)22(16)15-6-3-13(24-21(27)11-25)9-18(15)23(28)29/h16,22-27,34,37H,4-15,17-20H2,1-3H3,(H,33,35);2-10,17,22,25H,11H2,1H3,(H,24,27)(H,28,29).

What are the key properties of 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 967.17 g/mol, XLogP of 6.71, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-N-(6-methoxyhexyl)acetamide;5-[(2-hydroxyacetyl)amino]-2-(3-methyl-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161337041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).