4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

C50H78O17 — CID 23599900

About 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (PubChem CID 23599900) has the molecular formula C50H78O17 and a molecular weight of 951.16 g/mol. Its IUPAC name is 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
• PubChem CID: 23599900
• Molecular Formula: C50H78O17
• Molecular Weight: 951.16 g/mol
• Exact Mass: 950.52
• IUPAC Name: 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
• SMILES: CC(CCC(=O)OCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)CCC4(C)C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C12C
• InChI: InChI=1S/C50H78O17/c1-29(13-16-37(52)60-26-42(57)65-46(2,3)4)32-14-15-33-45-34(25-36(50(32,33)12)64-41(56)20-18-39(54)62-28-44(59)67-48(8,9)10)49(11)22-21-31(23-30(49)24-35(45)51)63-40(55)19-17-38(53)61-27-43(58)66-47(5,6)7/h29-36,45,51H,13-28H2,1-12H3
• InChIKey: GXDQSQKFAHVCOJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 230.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.16
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (CID 23599900) is 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is CC(CCC(=O)OCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)CCC4(C)C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C12C.

What is the InChIKey of 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The InChIKey is GXDQSQKFAHVCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O17/c1-29(13-16-37(52)60-26-42(57)65-46(2,3)4)32-14-15-33-45-34(25-36(50(32,33)12)64-41(56)20-18-39(54)62-28-44(59)67-48(8,9)10)49(11)22-21-31(23-30(49)24-35(45)51)63-40(55)19-17-38(53)61-27-43(58)66-47(5,6)7/h29-36,45,51H,13-28H2,1-12H3.

What are the key properties of 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate has a molecular weight of 951.16 g/mol, XLogP of 6.68, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[7-hydroxy-10,13-dimethyl-12-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is sourced from PubChem (CID 23599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).