(3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid

C38H55F5O9S — CID 134814119

About (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid

(3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid (PubChem CID 134814119) has the molecular formula C38H55F5O9S and a molecular weight of 782.91 g/mol. Its IUPAC name is (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 134814119
• Molecular Formula: C38H55F5O9S
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.35
• IUPAC Name: (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
• SMILES: C[C@]12CC[C@H]3c4ccc(O)cc4C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@H]1CC[C@@H]2O[C@@H]1OC(C(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(44)21-23(25)20-22(10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43)29(26)27(36)13-14-28(36)51-35-32(47)30(45)31(46)33(52-35)34(48)49/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28-,29+,30?,31-,32?,33?,35+,36-,53?/m0/s1
• InChIKey: HBEHXEHXMWPSKO-HDXAAUPQSA-N
• XLogP: 6.60
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid (CID 134814119) is (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid is C[C@]12CC[C@H]3c4ccc(O)cc4C[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@H]1CC[C@@H]2O[C@@H]1OC(C(=O)O)[C@@H](O)C(O)C1O.

What is the InChIKey of (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is HBEHXEHXMWPSKO-HDXAAUPQSA-N. The full InChI is InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(44)21-23(25)20-22(10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43)29(26)27(36)13-14-28(36)51-35-32(47)30(45)31(46)33(52-35)34(48)49/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28-,29+,30?,31-,32?,33?,35+,36-,53?/m0/s1.

What are the key properties of (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid?

(3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 782.91 g/mol, XLogP of 6.60, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3,4,5-trihydroxy-6-[[(7S,8R,9R,13S,14R,17S)-3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 134814119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).