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

C27H38O5S — CID 134880851

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

[(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate (PubChem CID 134880851) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate
• PubChem CID: 134880851
• Molecular Formula: C27H38O5S
• Molecular Weight: 474.66 g/mol
• Exact Mass: 474.24
• IUPAC Name: [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[C@@H]2CC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]3(C)CCC(=O)CC23)cc1
• InChI: InChI=1S/C27H38O5S/c1-17-5-7-19(8-6-17)33(30,31)32-24-16-20-21(25(2)12-9-18(28)15-23(24)25)10-13-26(3)22(20)11-14-27(26,4)29/h5-8,20-24,29H,9-16H2,1-4H3/t20?,21?,22?,23?,24-,25-,26+,27+/m1/s1
• InChIKey: NNAUGGMBRMYEIK-PJNZYUJQSA-N
• XLogP: 5.04
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate (CID 134880851) is [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]3(C)CCC(=O)CC23)cc1.

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

The InChIKey is NNAUGGMBRMYEIK-PJNZYUJQSA-N. The full InChI is InChI=1S/C27H38O5S/c1-17-5-7-19(8-6-17)33(30,31)32-24-16-20-21(25(2)12-9-18(28)15-23(24)25)10-13-26(3)22(20)11-14-27(26,4)29/h5-8,20-24,29H,9-16H2,1-4H3/t20?,21?,22?,23?,24-,25-,26+,27+/m1/s1.

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

[(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate has a molecular weight of 474.66 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).