2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid

C26H38F2O7S — CID 146262905

About 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid

2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 146262905) has the molecular formula C26H38F2O7S and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 146262905
• Molecular Formula: C26H38F2O7S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: C[C@H](CCC(=O)OCC(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
• InChI: InChI=1S/C26H38F2O7S/c1-15(4-9-23(31)35-14-26(27,28)36(32,33)34)19-7-8-20-18-6-5-16-12-17(29)10-11-24(16,2)21(18)13-22(30)25(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,32,33,34)/t15-,16-,18+,19-,20+,21+,24+,25-/m1/s1
• InChIKey: DEIZJEOZKWUKEJ-KTVNVDRLSA-N
• XLogP: 4.83
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
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 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid (CID 146262905) is 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid is C[C@H](CCC(=O)OCC(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.

What is the InChIKey of 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is DEIZJEOZKWUKEJ-KTVNVDRLSA-N. The full InChI is InChI=1S/C26H38F2O7S/c1-15(4-9-23(31)35-14-26(27,28)36(32,33)34)19-7-8-20-18-6-5-16-12-17(29)10-11-24(16,2)21(18)13-22(30)25(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,32,33,34)/t15-,16-,18+,19-,20+,21+,24+,25-/m1/s1.

What are the key properties of 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?

2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 532.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 146262905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).