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

C41H64N2O7S — CID 11721808

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

[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate (PubChem CID 11721808) has the molecular formula C41H64N2O7S and a molecular weight of 729.04 g/mol. Its IUPAC name is [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate
• PubChem CID: 11721808
• Molecular Formula: C41H64N2O7S
• Molecular Weight: 729.04 g/mol
• Exact Mass: 728.44
• IUPAC Name: [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate
• SMILES: CC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@H](OC(C)=O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1N1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C34H57N2O4.C7H8O3S/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;1-6-2-4-7(5-3-6)11(8,9)10/h25-32H,6-22H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t25-,26?,27?,28?,29-,30-,31-,32-,33-,34-;/m0./s1
• InChIKey: QSKXXGGWJDINSA-RQXPSYKXSA-M
• XLogP: 6.87
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate (CID 11721808) is [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate.

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

The canonical SMILES for [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate is CC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@H](OC(C)=O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1N1CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is QSKXXGGWJDINSA-RQXPSYKXSA-M. The full InChI is InChI=1S/C34H57N2O4.C7H8O3S/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;1-6-2-4-7(5-3-6)11(8,9)10/h25-32H,6-22H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/t25-,26?,27?,28?,29-,30-,31-,32-,33-,34-;/m0./s1.

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

[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate has a molecular weight of 729.04 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;4-methylbenzenesulfonate is sourced from PubChem (CID 11721808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).