2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate

C28H36O5S — CID 3896627

About 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate

2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 3896627) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 3896627
• Molecular Formula: C28H36O5S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate
• SMILES: COc1ccc2c(c1)CCC1C2CCC2(C)C(OCCOS(=O)(=O)c3ccc(C)cc3)CCC12
• InChI: InChI=1S/C28H36O5S/c1-19-4-8-22(9-5-19)34(29,30)33-17-16-32-27-13-12-26-25-10-6-20-18-21(31-3)7-11-23(20)24(25)14-15-28(26,27)2/h4-5,7-9,11,18,24-27H,6,10,12-17H2,1-3H3
• InChIKey: ZZLFESCXYBWSOF-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate (CID 3896627) is 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate is COc1ccc2c(c1)CCC1C2CCC2(C)C(OCCOS(=O)(=O)c3ccc(C)cc3)CCC12.

What is the InChIKey of 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is ZZLFESCXYBWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5S/c1-19-4-8-22(9-5-19)34(29,30)33-17-16-32-27-13-12-26-25-10-6-20-18-21(31-3)7-11-23(20)24(25)14-15-28(26,27)2/h4-5,7-9,11,18,24-27H,6,10,12-17H2,1-3H3.

What are the key properties of 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate?

2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 484.66 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3896627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).