4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

C150H237F18N3O20S3 — CID 163493407

About 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid

4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (PubChem CID 163493407) has the molecular formula C150H237F18N3O20S3 and a molecular weight of 2840.71 g/mol. Its IUPAC name is 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• PubChem CID: 163493407
• Molecular Formula: C150H237F18N3O20S3
• Molecular Weight: 2840.71 g/mol
• Exact Mass: 2838.65
• IUPAC Name: 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
• SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)(F)CC1CC3(O)F.CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(O)(F)CC1CC3(F)F.CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(F)CC4CC(F)(F)CCC4(C)C3CCC12C.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(F)CC4CC(F)(F)CCC4(C)C3CCC12C
• InChI: InChI=1S/2C26H42F3NO5S.C26H42F3NO4S.3C24H37F3O2/c1-16(4-7-21(31)30-12-13-36(33,34)35)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(27,32)14-17(23)15-26(22,28)29;1-16(4-7-21(31)30-12-13-36(33,34)35)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(27,28)14-17(23)15-26(22,29)32;1-16(4-7-22(31)30-12-13-35(32,33)34)18-5-6-19-23-20(8-9-25(18,19)3)24(2)10-11-26(28,29)15-17(24)14-21(23)27;2*1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27;1-14(4-7-20(28)29)16-5-6-17-21-18(8-9-23(16,17)3)22(2)10-11-24(26,27)13-15(22)12-19(21)25/h2*16-20,22,32H,4-15H2,1-3H3,(H,30,31)(H,33,34,35);16-21,23H,4-15H2,1-3H3,(H,30,31)(H,32,33,34);3*14-19,21H,4-13H2,1-3H3,(H,28,29)
• InChIKey: CONROACFAVLXAF-UHFFFAOYSA-N
• XLogP: 35.78
• TPSA: 402.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2840.71
LogP ≤ 5	35.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The IUPAC name of 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid (CID 163493407) is 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid.

What is the SMILES notation for 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The canonical SMILES for 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)(F)CC1CC3(O)F.CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(O)(F)CC1CC3(F)F.CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(F)CC4CC(F)(F)CCC4(C)C3CCC12C.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)CC1CC3(F)F.CC(CCC(=O)O)C1CCC2C3C(F)CC4CC(F)(F)CCC4(C)C3CCC12C.

What is the InChIKey of 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

The InChIKey is CONROACFAVLXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H42F3NO5S.C26H42F3NO4S.3C24H37F3O2/c1-16(4-7-21(31)30-12-13-36(33,34)35)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(27,32)14-17(23)15-26(22,28)29;1-16(4-7-21(31)30-12-13-36(33,34)35)18-5-6-19-22-20(8-9-24(18,19)3)23(2)10-11-25(27,28)14-17(23)15-26(22,29)32;1-16(4-7-22(31)30-12-13-35(32,33)34)18-5-6-19-23-20(8-9-25(18,19)3)24(2)10-11-26(28,29)15-17(24)14-21(23)27;2*1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27;1-14(4-7-20(28)29)16-5-6-17-21-18(8-9-23(16,17)3)22(2)10-11-24(26,27)13-15(22)12-19(21)25/h2*16-20,22,32H,4-15H2,1-3H3,(H,30,31)(H,33,34,35);16-21,23H,4-15H2,1-3H3,(H,30,31)(H,32,33,34);3*14-19,21H,4-13H2,1-3H3,(H,28,29).

What are the key properties of 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid?

4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid has a molecular weight of 2840.71 g/mol, XLogP of 35.78, 33 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid is sourced from PubChem (CID 163493407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).