[2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate

C33H36N2O6 — CID 58362980

About [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate

[2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate (PubChem CID 58362980) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate.

Molecular Properties

• Compound Name: [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate
• PubChem CID: 58362980
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COC(=O)Cc1cccc(-c2ncccn2)c1
• InChI: InChI=1S/C33H36N2O6/c1-31-11-9-23(36)17-22(31)7-8-24-25-10-12-33(40,32(25,2)18-26(37)29(24)31)27(38)19-41-28(39)16-20-5-3-6-21(15-20)30-34-13-4-14-35-30/h3-6,9,11,13-15,17,24-26,29,37,40H,7-8,10,12,16,18-19H2,1-2H3/t24?,25?,26?,29?,31?,32?,33-/m0/s1
• InChIKey: BYLUVAHUFSVVNJ-QUFWSBLRSA-N
• XLogP: 3.81
• TPSA: 126.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate?

The IUPAC name of [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate (CID 58362980) is [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate.

What is the SMILES notation for [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate?

The canonical SMILES for [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COC(=O)Cc1cccc(-c2ncccn2)c1.

What is the InChIKey of [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate?

The InChIKey is BYLUVAHUFSVVNJ-QUFWSBLRSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-31-11-9-23(36)17-22(31)7-8-24-25-10-12-33(40,32(25,2)18-26(37)29(24)31)27(38)19-41-28(39)16-20-5-3-6-21(15-20)30-34-13-4-14-35-30/h3-6,9,11,13-15,17,24-26,29,37,40H,7-8,10,12,16,18-19H2,1-2H3/t24?,25?,26?,29?,31?,32?,33-/m0/s1.

What are the key properties of [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate?

[2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate has a molecular weight of 556.66 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11S,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-(3-pyrimidin-2-ylphenyl)acetate is sourced from PubChem (CID 58362980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).