[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

C24H31ClO4 — CID 70614585

About [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate

[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 70614585) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
• PubChem CID: 70614585
• Molecular Formula: C24H31ClO4
• Molecular Weight: 418.96 g/mol
• Exact Mass: 418.19
• IUPAC Name: [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES: CCCCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C24H31ClO4/c1-4-5-10-28-16-11-15-6-7-17-18(22(15)21(12-16)29-14(2)26)8-9-24(3)19(17)13-20(25)23(24)27/h11-12,17-20H,4-10,13H2,1-3H3/t17-,18+,19+,20-,24+/m1/s1
• InChIKey: MLYSWPGTCVEEDW-AYNNDYFXSA-N
• XLogP: 5.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?

The IUPAC name of [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate (CID 70614585) is [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate.

What is the SMILES notation for [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?

The canonical SMILES for [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is CCCCOc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]1CC2.

What is the InChIKey of [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?

The InChIKey is MLYSWPGTCVEEDW-AYNNDYFXSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-4-5-10-28-16-11-15-6-7-17-18(22(15)21(12-16)29-14(2)26)8-9-24(3)19(17)13-20(25)23(24)27/h11-12,17-20H,4-10,13H2,1-3H3/t17-,18+,19+,20-,24+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate?

[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 418.96 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 70614585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).