azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid

C26H35NO6S — CID 173200207

About azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid

azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid (PubChem CID 173200207) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid
• PubChem CID: 173200207
• Molecular Formula: C26H35NO6S
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.22
• IUPAC Name: azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid
• SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1ccccc1S(=O)(=O)O.N
• InChI: InChI=1S/C26H32O6S.H3N/c1-25-13-11-17(27)15-16(25)7-8-18-20-9-10-23(26(20,2)14-12-21(18)25)32-24(28)19-5-3-4-6-22(19)33(29,30)31;/h3-6,15,18,20-21,23H,7-14H2,1-2H3,(H,29,30,31);1H3/t18?,20?,21?,23-,25-,26-;/m0./s1
• InChIKey: KJNSBYJLRCXXPL-KATUJAPBSA-N
• XLogP: 5.15
• TPSA: 132.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid?

The IUPAC name of azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid (CID 173200207) is azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid.

What is the SMILES notation for azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid?

The canonical SMILES for azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid is C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)c1ccccc1S(=O)(=O)O.N.

What is the InChIKey of azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid?

The InChIKey is KJNSBYJLRCXXPL-KATUJAPBSA-N. The full InChI is InChI=1S/C26H32O6S.H3N/c1-25-13-11-17(27)15-16(25)7-8-18-20-9-10-23(26(20,2)14-12-21(18)25)32-24(28)19-5-3-4-6-22(19)33(29,30)31;/h3-6,15,18,20-21,23H,7-14H2,1-2H3,(H,29,30,31);1H3/t18?,20?,21?,23-,25-,26-;/m0./s1.

What are the key properties of azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid?

azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid has a molecular weight of 489.63 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 173200207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).