[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C33H47F5O4S — CID 155887395

About [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 155887395) has the molecular formula C33H47F5O4S and a molecular weight of 634.79 g/mol. Its IUPAC name is [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 155887395
• Molecular Formula: C33H47F5O4S
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.31
• IUPAC Name: [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
• InChI: InChI=1S/C33H47F5O4S/c1-22(39)42-29-14-13-28-30-23(20-24-21-25(40)11-12-26(24)27(30)15-16-31(28,29)2)10-8-6-4-3-5-7-9-18-43(41)19-17-32(34,35)33(36,37)38/h11-12,21,23,27-30,40H,3-10,13-20H2,1-2H3
• InChIKey: NKMZMHFRFCORPX-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 155887395) is [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.

What is the InChIKey of [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is NKMZMHFRFCORPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F5O4S/c1-22(39)42-29-14-13-28-30-23(20-24-21-25(40)11-12-26(24)27(30)15-16-31(28,29)2)10-8-6-4-3-5-7-9-18-43(41)19-17-32(34,35)33(36,37)38/h11-12,21,23,27-30,40H,3-10,13-20H2,1-2H3.

What are the key properties of [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 634.79 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-13-methyl-7-[9-(3,3,4,4,4-pentafluorobutylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 155887395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).