methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium

C51H71N2O3S+ — CID 161078011

About methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium

methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium (PubChem CID 161078011) has the molecular formula C51H71N2O3S+ and a molecular weight of 792.21 g/mol. Its IUPAC name is methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium
• PubChem CID: 161078011
• Molecular Formula: C51H71N2O3S+
• Molecular Weight: 792.21 g/mol
• Exact Mass: 791.52
• IUPAC Name: methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium
• SMILES: CS(=O)(=O)O.C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4ccc[nH+]c4)=CCC32)C1.C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1
• InChI: InChI=1S/2C25H33N.CH4O3S/c2*1-17-10-12-24(2)19(15-17)6-7-20-22-9-8-21(18-5-4-14-26-16-18)25(22,3)13-11-23(20)24;1-5(2,3)4/h2*4-6,8,14,16-17,20,22-23H,7,9-13,15H2,1-3H3;1H3,(H,2,3,4)/p+1/t2*17-,20?,22?,23?,24-,25+;/m00./s1
• InChIKey: MJGYGSJQZWLYOP-RWKTZOBQSA-O
• XLogP: 12.27
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.21
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium?

The IUPAC name of methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium (CID 161078011) is methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium.

What is the SMILES notation for methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium?

The canonical SMILES for methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium is CS(=O)(=O)O.C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4ccc[nH+]c4)=CCC32)C1.C[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1.

What is the InChIKey of methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium?

The InChIKey is MJGYGSJQZWLYOP-RWKTZOBQSA-O. The full InChI is InChI=1S/2C25H33N.CH4O3S/c2*1-17-10-12-24(2)19(15-17)6-7-20-22-9-8-21(18-5-4-14-26-16-18)25(22,3)13-11-23(20)24;1-5(2,3)4/h2*4-6,8,14,16-17,20,22-23H,7,9-13,15H2,1-3H3;1H3,(H,2,3,4)/p+1/t2*17-,20?,22?,23?,24-,25+;/m00./s1.

What are the key properties of methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium?

methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium has a molecular weight of 792.21 g/mol, XLogP of 12.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;3-[(3S,10R,13S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridin-1-ium is sourced from PubChem (CID 161078011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).