[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate

C34H44N2O6 — CID 160549403

About [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate

[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate (PubChem CID 160549403) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate.

Molecular Properties

• Compound Name: [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate
• PubChem CID: 160549403
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate
• SMILES: CN1CCN(c2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc2)CC1
• InChI: InChI=1S/C34H44N2O6/c1-32-12-10-25(37)19-23(32)6-9-26-27-11-13-34(41,33(27,2)20-28(38)31(26)32)29(39)21-42-30(40)18-22-4-7-24(8-5-22)36-16-14-35(3)15-17-36/h4-5,7-8,10,12,19,26-28,31,38,41H,6,9,11,13-18,20-21H2,1-3H3/t26?,27?,28?,31?,32?,33?,34-/m0/s1
• InChIKey: LMKFHSUOELNUOB-LCUZGZHJSA-N
• XLogP: 3.10
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate?

The IUPAC name of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate (CID 160549403) is [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate.

What is the SMILES notation for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate?

The canonical SMILES for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate is CN1CCN(c2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc2)CC1.

What is the InChIKey of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate?

The InChIKey is LMKFHSUOELNUOB-LCUZGZHJSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-32-12-10-25(37)19-23(32)6-9-26-27-11-13-34(41,33(27,2)20-28(38)31(26)32)29(39)21-42-30(40)18-22-4-7-24(8-5-22)36-16-14-35(3)15-17-36/h4-5,7-8,10,12,19,26-28,31,38,41H,6,9,11,13-18,20-21H2,1-3H3/t26?,27?,28?,31?,32?,33?,34-/m0/s1.

What are the key properties of [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate?

[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate has a molecular weight of 576.73 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate is sourced from PubChem (CID 160549403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).