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

C33H51FO3S — CID 58599229

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

[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 58599229) has the molecular formula C33H51FO3S and a molecular weight of 546.83 g/mol. Its IUPAC name is [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 58599229
• Molecular Formula: C33H51FO3S
• Molecular Weight: 546.83 g/mol
• Exact Mass: 546.35
• IUPAC Name: [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCSCCCCF)Cc4cc(O)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C33H51FO3S/c1-24(35)37-31-16-15-30-32-25(12-8-6-4-3-5-7-10-20-38-21-11-9-19-34)22-26-23-27(36)13-14-28(26)29(32)17-18-33(30,31)2/h13-14,23,25,29-32,36H,3-12,15-22H2,1-2H3/t25?,29?,30?,31-,32?,33-/m0/s1
• InChIKey: DKJMLDOCZDLMSS-GVKCCALLSA-N
• XLogP: 9.01
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 58599229) is [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CCC2C3C(CCCCCCCCCSCCCCF)Cc4cc(O)ccc4C3CC[C@@]21C.

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

The InChIKey is DKJMLDOCZDLMSS-GVKCCALLSA-N. The full InChI is InChI=1S/C33H51FO3S/c1-24(35)37-31-16-15-30-32-25(12-8-6-4-3-5-7-10-20-38-21-11-9-19-34)22-26-23-27(36)13-14-28(26)29(32)17-18-33(30,31)2/h13-14,23,25,29-32,36H,3-12,15-22H2,1-2H3/t25?,29?,30?,31-,32?,33-/m0/s1.

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

[(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 546.83 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,13S,17S)-7-[9-(4-fluorobutylsulfanyl)nonyl]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 58599229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).