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

C35H47F9O4 — CID 90756055

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

(2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 90756055) has the molecular formula C35H47F9O4 and a molecular weight of 702.74 g/mol. Its IUPAC name is (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

• Compound Name: (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
• PubChem CID: 90756055
• Molecular Formula: C35H47F9O4
• Molecular Weight: 702.74 g/mol
• Exact Mass: 702.33
• IUPAC Name: (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
• SMILES: C[C@]12CC(CCCCCCCCC[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3c4ccc(O)cc4CCC3C1CCC2O
• InChI: InChI=1S/C35H47F9O4/c1-31-20-23(29-25-14-12-24(45)19-22(25)11-13-26(29)27(31)15-16-28(31)46)10-8-6-4-2-3-5-7-9-21(30(47)48)17-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h12,14,19,21,23,26-29,45-46H,2-11,13,15-18,20H2,1H3,(H,47,48)/t21-,23?,26?,27?,28?,29?,31+/m1/s1
• InChIKey: KQPFFXQOUBVOIU-JWIQTTHUSA-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 (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?

The IUPAC name of (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 90756055) is (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

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

The canonical SMILES for (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is C[C@]12CC(CCCCCCCCC[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3c4ccc(O)cc4CCC3C1CCC2O.

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

The InChIKey is KQPFFXQOUBVOIU-JWIQTTHUSA-N. The full InChI is InChI=1S/C35H47F9O4/c1-31-20-23(29-25-14-12-24(45)19-22(25)11-13-26(29)27(31)15-16-28(31)46)10-8-6-4-2-3-5-7-9-21(30(47)48)17-18-32(36,37)33(38,39)34(40,41)35(42,43)44/h12,14,19,21,23,26-29,45-46H,2-11,13,15-18,20H2,1H3,(H,47,48)/t21-,23?,26?,27?,28?,29?,31+/m1/s1.

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

(2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-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 (2R)-11-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 90756055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).