4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate

C56H76O18 — CID 123823751

About 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate

4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate (PubChem CID 123823751) has the molecular formula C56H76O18 and a molecular weight of 1037.21 g/mol. Its IUPAC name is 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate
• PubChem CID: 123823751
• Molecular Formula: C56H76O18
• Molecular Weight: 1037.21 g/mol
• Exact Mass: 1036.50
• IUPAC Name: 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
• InChI: InChI=1S/C56H76O18/c1-51-17-13-35(57)27-33(51)5-7-37-39-15-19-55(67,53(39,3)29-41(59)49(37)51)43(61)31-73-47(65)11-9-45(63)71-25-23-69-21-22-70-24-26-72-46(64)10-12-48(66)74-32-44(62)56(68)20-16-40-38-8-6-34-28-36(58)14-18-52(34,2)50(38)42(60)30-54(40,56)4/h13,17,27-28,37-42,49-50,59-60,67-68H,5-12,14-16,18-26,29-32H2,1-4H3
• InChIKey: ZXXOXLRFGLEKIM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 272.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.21
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The IUPAC name of 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate (CID 123823751) is 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate.

What is the SMILES notation for 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The canonical SMILES for 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)OCCOCCOCCOC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C.

What is the InChIKey of 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

The InChIKey is ZXXOXLRFGLEKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76O18/c1-51-17-13-35(57)27-33(51)5-7-37-39-15-19-55(67,53(39,3)29-41(59)49(37)51)43(61)31-73-47(65)11-9-45(63)71-25-23-69-21-22-70-24-26-72-46(64)10-12-48(66)74-32-44(62)56(68)20-16-40-38-8-6-34-28-36(58)14-18-52(34,2)50(38)42(60)30-54(40,56)4/h13,17,27-28,37-42,49-50,59-60,67-68H,5-12,14-16,18-26,29-32H2,1-4H3.

What are the key properties of 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate?

4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate has a molecular weight of 1037.21 g/mol, XLogP of 4.13, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 1-O-[2-[2-[2-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl] butanedioate is sourced from PubChem (CID 123823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).