(6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C36H35ClF2O9 — CID 68776567

About (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 68776567) has the molecular formula C36H35ClF2O9 and a molecular weight of 685.12 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 68776567
• Molecular Formula: C36H35ClF2O9
• Molecular Weight: 685.12 g/mol
• Exact Mass: 684.19
• IUPAC Name: (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1Cl
• InChI: InChI=1S/C36H35ClF2O9/c1-18-13-24-25-16-28(38)26-14-21(41)11-12-33(26,3)35(25,39)30(42)17-34(24,4)36(18,32(44)45)48-31(43)20-5-7-22(8-6-20)47-23-9-10-29(27(37)15-23)46-19(2)40/h5-12,14-15,18,24-25,28,30,42H,13,16-17H2,1-4H3,(H,44,45)/t18-,24+,25+,28+,30+,33+,34+,35?,36-/m1/s1
• InChIKey: RIPNEFFOUKFKEN-UORZBEPZSA-N
• XLogP: 6.60
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.12
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 68776567) is (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC(=O)Oc1ccc(Oc2ccc(C(=O)O[C@@]3(C(=O)O)[C@H](C)C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)cc2)cc1Cl.

What is the InChIKey of (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is RIPNEFFOUKFKEN-UORZBEPZSA-N. The full InChI is InChI=1S/C36H35ClF2O9/c1-18-13-24-25-16-28(38)26-14-21(41)11-12-33(26,3)35(25,39)30(42)17-34(24,4)36(18,32(44)45)48-31(43)20-5-7-22(8-6-20)47-23-9-10-29(27(37)15-23)46-19(2)40/h5-12,14-15,18,24-25,28,30,42H,13,16-17H2,1-4H3,(H,44,45)/t18-,24+,25+,28+,30+,33+,34+,35?,36-/m1/s1.

What are the key properties of (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 685.12 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,10S,11S,13S,14S,16R,17S)-17-[4-(4-acetyloxy-3-chlorophenoxy)benzoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 68776567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).