2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid

C26H36F2O8S — CID 76654050

About 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid

2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid (PubChem CID 76654050) has the molecular formula C26H36F2O8S and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
• PubChem CID: 76654050
• Molecular Formula: C26H36F2O8S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
• SMILES: CC(CCC(=O)OCC(F)(F)S(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
• InChI: InChI=1S/C26H36F2O8S/c1-14(4-7-22(32)36-13-26(27,28)37(33,34)35)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30/h14-15,17-19,23H,4-13H2,1-3H3,(H,33,34,35)
• InChIKey: PXVVFAMGCAEFSQ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid (CID 76654050) is 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid is CC(CCC(=O)OCC(F)(F)S(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.

What is the InChIKey of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid?

The InChIKey is PXVVFAMGCAEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O8S/c1-14(4-7-22(32)36-13-26(27,28)37(33,34)35)17-5-6-18-23-19(12-21(31)25(17,18)3)24(2)9-8-16(29)10-15(24)11-20(23)30/h14-15,17-19,23H,4-13H2,1-3H3,(H,33,34,35).

What are the key properties of 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid?

2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 546.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 76654050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).