[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate

C26H38O3S — CID 45043739

About [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate

[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (PubChem CID 45043739) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
• PubChem CID: 45043739
• Molecular Formula: C26H38O3S
• Molecular Weight: 430.65 g/mol
• Exact Mass: 430.25
• IUPAC Name: [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCC3C4CC[C@H]5CCCCC5(C)C4CCC23C)cc1
• InChI: InChI=1S/C26H38O3S/c1-18-7-10-20(11-8-18)30(27,28)29-24-14-13-22-21-12-9-19-6-4-5-16-25(19,2)23(21)15-17-26(22,24)3/h7-8,10-11,19,21-24H,4-6,9,12-17H2,1-3H3/t19-,21?,22?,23?,24?,25?,26?/m1/s1
• InChIKey: KNJVWAVLNHNHKV-XNRNVMTBSA-N
• XLogP: 6.50
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?

The IUPAC name of [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate (CID 45043739) is [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3C4CC[C@H]5CCCCC5(C)C4CCC23C)cc1.

What is the InChIKey of [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?

The InChIKey is KNJVWAVLNHNHKV-XNRNVMTBSA-N. The full InChI is InChI=1S/C26H38O3S/c1-18-7-10-20(11-8-18)30(27,28)29-24-14-13-22-21-12-9-19-6-4-5-16-25(19,2)23(21)15-17-26(22,24)3/h7-8,10-11,19,21-24H,4-6,9,12-17H2,1-3H3/t19-,21?,22?,23?,24?,25?,26?/m1/s1.

What are the key properties of [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate?

[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate has a molecular weight of 430.65 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 45043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).