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

C36H47F9O4 — CID 11227881

IUPAC11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C36H47F9O4/c1-21-29(47)20-28-30-23(18-24-19-25(46)12-13-26(24)27(30)15-16-32(21,28)2)11-9-7-5-3-4-6-8-10-22(31(48)49)14-17-33(37,38)34(39,40)35(41,42)36(43,44)45/h12-13,19,22-23,27-30,46-47H,1,3-11,14-18,20H2,2H3,(H,48,49)/t22?,23?,27?,28?,29-,30?,32-/m1/s1
InChIKeyXZUZMKGNOFOOQO-ZGFNCUJHSA-N
MW714.75 g/mol
LogP10.46
Rot. Bonds16

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

11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (PubChem CID 11227881) has the molecular formula C36H47F9O4 and a molecular weight of 714.75 g/mol. Its IUPAC name is 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid.

Molecular Properties

Compound Name11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
PubChem CID11227881
Molecular FormulaC36H47F9O4
Molecular Weight714.75 g/mol
Exact Mass714.33
IUPAC Name11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C36H47F9O4/c1-21-29(47)20-28-30-23(18-24-19-25(46)12-13-26(24)27(30)15-16-32(21,28)2)11-9-7-5-3-4-6-8-10-22(31(48)49)14-17-33(37,38)34(39,40)35(41,42)36(43,44)45/h12-13,19,22-23,27-30,46-47H,1,3-11,14-18,20H2,2H3,(H,48,49)/t22?,23?,27?,28?,29-,30?,32-/m1/s1
InChIKeyXZUZMKGNOFOOQO-ZGFNCUJHSA-N
XLogP10.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.75
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The IUPAC name of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid (CID 11227881) is 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The canonical SMILES for 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is C=C1[C@H](O)CC2C3C(CCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)Cc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
The InChIKey is XZUZMKGNOFOOQO-ZGFNCUJHSA-N. The full InChI is InChI=1S/C36H47F9O4/c1-21-29(47)20-28-30-23(18-24-19-25(46)12-13-26(24)27(30)15-16-32(21,28)2)11-9-7-5-3-4-6-8-10-22(31(48)49)14-17-33(37,38)34(39,40)35(41,42)36(43,44)45/h12-13,19,22-23,27-30,46-47H,1,3-11,14-18,20H2,2H3,(H,48,49)/t22?,23?,27?,28?,29-,30?,32-/m1/s1.
What are the key properties of 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid?
11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid has a molecular weight of 714.75 g/mol, XLogP of 10.46, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)undecanoic acid is sourced from PubChem (CID 11227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).