2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C29H37F5O10S — CID 118888466

About 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 118888466) has the molecular formula C29H37F5O10S and a molecular weight of 672.66 g/mol. Its IUPAC name is 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• PubChem CID: 118888466
• Molecular Formula: C29H37F5O10S
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.20
• IUPAC Name: 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• SMILES: C[C@H](CCC(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
• InChI: InChI=1S/C29H37F5O10S/c1-14(4-7-22(38)43-13-23(39)44-25(28(30,31)32)29(33,34)45(40,41)42)17-5-6-18-24-19(12-21(37)27(17,18)3)26(2)9-8-16(35)10-15(26)11-20(24)36/h14-15,17-19,24-25H,4-13H2,1-3H3,(H,40,41,42)/t14-,15+,17-,18+,19+,24+,25?,26+,27-/m1/s1
• InChIKey: OSDAWUOECXDQNW-CEUKPATKSA-N
• XLogP: 4.49
• TPSA: 158.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 118888466) is 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

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

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

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

The InChIKey is OSDAWUOECXDQNW-CEUKPATKSA-N. The full InChI is InChI=1S/C29H37F5O10S/c1-14(4-7-22(38)43-13-23(39)44-25(28(30,31)32)29(33,34)45(40,41)42)17-5-6-18-24-19(12-21(37)27(17,18)3)26(2)9-8-16(35)10-15(26)11-20(24)36/h14-15,17-19,24-25H,4-13H2,1-3H3,(H,40,41,42)/t14-,15+,17-,18+,19+,24+,25?,26+,27-/m1/s1.

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

2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 672.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118888466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).