1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid

C33H45F5O13S — CID 118886312

About 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid (PubChem CID 118886312) has the molecular formula C33H45F5O13S and a molecular weight of 776.77 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid
• PubChem CID: 118886312
• Molecular Formula: C33H45F5O13S
• Molecular Weight: 776.77 g/mol
• Exact Mass: 776.25
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid
• SMILES: C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C
• InChI: InChI=1S/C33H45F5O13S/c1-18(4-7-26(42)47-11-9-27(43)51-29(32(34,35)36)33(37,38)52(44,45)46)21-5-6-22-28-23(14-25(50-17-41)31(21,22)3)30(2)10-8-20(48-15-39)12-19(30)13-24(28)49-16-40/h15-25,28-29H,4-14H2,1-3H3,(H,44,45,46)/t18-,19+,20?,21-,22+,23+,24?,25?,28+,29?,30+,31-/m1/s1
• InChIKey: WVDXYVLLUVZFSY-ZNEYSRDJSA-N
• XLogP: 4.79
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid (CID 118886312) is 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid.

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

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid is C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid?

The InChIKey is WVDXYVLLUVZFSY-ZNEYSRDJSA-N. The full InChI is InChI=1S/C33H45F5O13S/c1-18(4-7-26(42)47-11-9-27(43)51-29(32(34,35)36)33(37,38)52(44,45)46)21-5-6-22-28-23(14-25(50-17-41)31(21,22)3)30(2)10-8-20(48-15-39)12-19(30)13-24(28)49-16-40/h15-25,28-29H,4-14H2,1-3H3,(H,44,45,46)/t18-,19+,20?,21-,22+,23+,24?,25?,28+,29?,30+,31-/m1/s1.

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

1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid has a molecular weight of 776.77 g/mol, XLogP of 4.79, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid is sourced from PubChem (CID 118886312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).