2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide

C66H81F10IO11S2 — CID 157370859

About 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide

2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide (PubChem CID 157370859) has the molecular formula C66H81F10IO11S2 and a molecular weight of 1431.38 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide.

Molecular Properties

• Compound Name: 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide
• PubChem CID: 157370859
• Molecular Formula: C66H81F10IO11S2
• Molecular Weight: 1431.38 g/mol
• Exact Mass: 1430.41
• IUPAC Name: 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.I.O=C(O)c1ccccc1O
• InChI: InChI=1S/C33H39F5O5S.C26H35F5O3S.C7H6O3.HI/c1-31-15-13-24-23-10-9-22(43-30(41)25-7-2-3-8-27(25)39)19-21(23)18-20(29(24)26(31)11-12-28(31)40)6-4-16-44(42)17-5-14-32(34,35)33(36,37)38;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;8-6-4-2-1-3-5(6)7(9)10;/h2-3,7-10,19-20,24,26,28-29,39-40H,4-6,11-18H2,1H3;5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-4,8H,(H,9,10);1H/t20-,24-,26+,28+,29-,31+,44?;16-,20-,21+,22+,23-,24+,35?;;/m11../s1
• InChIKey: MHBHIIVTSOBAIZ-YSRBETQCSA-N
• XLogP: 15.61
• TPSA: 198.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.38
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide?

The IUPAC name of 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide (CID 157370859) is 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide.

What is the SMILES notation for 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide?

The canonical SMILES for 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5O)cc4C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.I.O=C(O)c1ccccc1O.

What is the InChIKey of 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide?

The InChIKey is MHBHIIVTSOBAIZ-YSRBETQCSA-N. The full InChI is InChI=1S/C33H39F5O5S.C26H35F5O3S.C7H6O3.HI/c1-31-15-13-24-23-10-9-22(43-30(41)25-7-2-3-8-27(25)39)19-21(23)18-20(29(24)26(31)11-12-28(31)40)6-4-16-44(42)17-5-14-32(34,35)33(36,37)38;1-24-11-9-20-19-6-5-18(32)15-17(19)14-16(23(20)21(24)7-8-22(24)33)4-2-12-35(34)13-3-10-25(27,28)26(29,30)31;8-6-4-2-1-3-5(6)7(9)10;/h2-3,7-10,19-20,24,26,28-29,39-40H,4-6,11-18H2,1H3;5-6,15-16,20-23,32-33H,2-4,7-14H2,1H3;1-4,8H,(H,9,10);1H/t20-,24-,26+,28+,29-,31+,44?;16-,20-,21+,22+,23-,24+,35?;;/m11../s1.

What are the key properties of 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide?

2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide has a molecular weight of 1431.38 g/mol, XLogP of 15.61, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxybenzoic acid;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate;(7R,8R,9S,13S,14S,17S)-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydroiodide is sourced from PubChem (CID 157370859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).