[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-methylpiperidine-3-carboxylate chloride

C28H41ClNO6- — CID 5351707

About [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-methylpiperidine-3-carboxylate chloride

[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-methylpiperidine-3-carboxylate chloride (PubChem CID 5351707) has the molecular formula C28H41ClNO6- and a molecular weight of 523.09 g/mol. Its IUPAC name is [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-methylpiperidine-3-carboxylate chloride.

Molecular Properties

• Compound Name: [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-methylpiperidine-3-carboxylate chloride
• PubChem CID: 5351707
• Molecular Formula: C28H41ClNO6-
• Molecular Weight: 523.09 g/mol
• Exact Mass: 522.26
• IUPAC Name: [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-methylpiperidine-3-carboxylate chloride
• SMILES: CN1CCCC(C(=O)OCC(=O)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC32C)C1.[Cl-]
• InChI: InChI=1S/C28H41NO6.ClH/c1-26-10-8-19(30)13-18(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)16-35-25(33)17-5-4-12-29(3)15-17;/h13,17,20-22,24,31,34H,4-12,14-16H2,1-3H3;1H/p-1
• InChIKey: QQWMXXDGDWPAEG-UHFFFAOYSA-M
• XLogP: -0.32
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.09
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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-methylpiperidine-3-carboxylate chloride?

The IUPAC name of [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-methylpiperidine-3-carboxylate chloride (CID 5351707) is [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-methylpiperidine-3-carboxylate chloride.

What is the SMILES notation for [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-methylpiperidine-3-carboxylate chloride?

The canonical SMILES for [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-methylpiperidine-3-carboxylate chloride is CN1CCCC(C(=O)OCC(=O)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC32C)C1.[Cl-].

What is the InChIKey of [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-methylpiperidine-3-carboxylate chloride?

The InChIKey is QQWMXXDGDWPAEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41NO6.ClH/c1-26-10-8-19(30)13-18(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)16-35-25(33)17-5-4-12-29(3)15-17;/h13,17,20-22,24,31,34H,4-12,14-16H2,1-3H3;1H/p-1.

What are the key properties of [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-methylpiperidine-3-carboxylate chloride?

[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-methylpiperidine-3-carboxylate chloride has a molecular weight of 523.09 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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-methylpiperidine-3-carboxylate chloride is sourced from PubChem (CID 5351707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).