11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

C35H47F9O4 — CID 53323831

About 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid

11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 53323831) has the molecular formula C35H47F9O4 and a molecular weight of 702.74 g/mol. Its IUPAC name is 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

• Compound Name: 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
• PubChem CID: 53323831
• Molecular Formula: C35H47F9O4
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.33
• IUPAC Name: 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C35H47F9O4/c1-31-17-16-26-25-12-11-24(45)20-23(25)19-22(29(26)27(31)13-14-28(31)46)10-8-6-4-2-3-5-7-9-21(30(47)48)15-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h11-12,20-22,26-29,45-46H,2-10,13-19H2,1H3,(H,47,48)/t21?,22-,26-,27+,28+,29-,31+/m1/s1
• InChIKey: NCHSQKZEKYDOFD-JARZQHDPSA-N
• XLogP: 10.30
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?

The IUPAC name of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 53323831) is 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

What is the SMILES notation for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?

The canonical SMILES for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)[C@H]3[C@@H]1CC[C@@H]2O.

What is the InChIKey of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?

The InChIKey is NCHSQKZEKYDOFD-JARZQHDPSA-N. The full InChI is InChI=1S/C35H47F9O4/c1-31-17-16-26-25-12-11-24(45)20-23(25)19-22(29(26)27(31)13-14-28(31)46)10-8-6-4-2-3-5-7-9-21(30(47)48)15-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h11-12,20-22,26-29,45-46H,2-10,13-19H2,1H3,(H,47,48)/t21?,22-,26-,27+,28+,29-,31+/m1/s1.

What are the key properties of 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?

11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid has a molecular weight of 702.74 g/mol, XLogP of 10.30, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 53323831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).