4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate

C44H56O9 — CID 168849578

About 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate

4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate (PubChem CID 168849578) has the molecular formula C44H56O9 and a molecular weight of 728.92 g/mol. Its IUPAC name is 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
• PubChem CID: 168849578
• Molecular Formula: C44H56O9
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.39
• IUPAC Name: 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
• SMILES: CC1CC2(C)C(OC(=O)CCC(=O)OCC(=O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(=O)CC43C)CCC2C2CCC3=CC(=O)CCC3C12
• InChI: InChI=1S/C44H56O9/c1-24-21-42(3)32(30-8-5-25-19-27(45)7-10-29(25)39(24)30)11-12-36(42)53-38(50)14-13-37(49)52-23-35(48)44(51)18-16-33-31-9-6-26-20-28(46)15-17-41(26,2)40(31)34(47)22-43(33,44)4/h15,17,19-20,24,29-33,36,39-40,51H,5-14,16,18,21-23H2,1-4H3
• InChIKey: RZUAJOWZSXJFNI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate (CID 168849578) is 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate is CC1CC2(C)C(OC(=O)CCC(=O)OCC(=O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(=O)CC43C)CCC2C2CCC3=CC(=O)CCC3C12.

What is the InChIKey of 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The InChIKey is RZUAJOWZSXJFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O9/c1-24-21-42(3)32(30-8-5-25-19-27(45)7-10-29(25)39(24)30)11-12-36(42)53-38(50)14-13-37(49)52-23-35(48)44(51)18-16-33-31-9-6-26-20-28(46)15-17-41(26,2)40(31)34(47)22-43(33,44)4/h15,17,19-20,24,29-33,36,39-40,51H,5-14,16,18,21-23H2,1-4H3.

What are the key properties of 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate has a molecular weight of 728.92 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 1-O-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate is sourced from PubChem (CID 168849578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).