[12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium

C31H50O5Y — CID 23399601

About [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium

[12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium (PubChem CID 23399601) has the molecular formula C31H50O5Y and a molecular weight of 591.64 g/mol. Its IUPAC name is [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium.

Molecular Properties

• Compound Name: [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
• PubChem CID: 23399601
• Molecular Formula: C31H50O5Y
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.27
• IUPAC Name: [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
• SMILES: CC(=O)CCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(C)=O)CCC32)C1.[Y]
• InChI: InChI=1S/C31H50O5.Y/c1-19(9-10-21(3)33)25-13-14-26-24-12-11-22-17-23(36-29(35)8-6-7-20(2)32)15-16-30(22,4)27(24)18-28(34)31(25,26)5;/h19,22-28,34H,6-18H2,1-5H3
• InChIKey: CPVGQMUGODNICC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?

The IUPAC name of [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium (CID 23399601) is [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium.

What is the SMILES notation for [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?

The canonical SMILES for [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium is CC(=O)CCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(C)=O)CCC32)C1.[Y].

What is the InChIKey of [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?

The InChIKey is CPVGQMUGODNICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O5.Y/c1-19(9-10-21(3)33)25-13-14-26-24-12-11-22-17-23(36-29(35)8-6-7-20(2)32)15-16-30(22,4)27(24)18-28(34)31(25,26)5;/h19,22-28,34H,6-18H2,1-5H3;.

What are the key properties of [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?

[12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium has a molecular weight of 591.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium is sourced from PubChem (CID 23399601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).