11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid

C38H50F10O3 — CID 143088996

IUPAC11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4[C@H](F)C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3C1CCC21CC1
InChIInChI=1S/C38H50F10O3/c1-33-18-15-26-25-14-13-24(49)22-28(25)31(39)27(30(26)29(33)16-19-34(33)20-21-34)12-8-6-4-2-3-5-7-10-23(32(50)51)11-9-17-35(40,41)36(42,43)37(44,45)38(46,47)48/h13-14,22-23,26-27,29-31,49H,2-12,15-21H2,1H3,(H,50,51)/t23?,26?,27?,29?,30?,31-,33+/m1/s1
InChIKeyFIVLOTLHFYNPOC-GPKHJHQVSA-N
MW744.79 g/mol
LogP12.57
Rot. Bonds17

About 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid

11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (PubChem CID 143088996) has the molecular formula C38H50F10O3 and a molecular weight of 744.79 g/mol. Its IUPAC name is 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.

Molecular Properties

Compound Name11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
PubChem CID143088996
Molecular FormulaC38H50F10O3
Molecular Weight744.79 g/mol
Exact Mass744.36
IUPAC Name11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid
SMILESC[C@]12CCC3c4ccc(O)cc4[C@H](F)C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3C1CCC21CC1
InChIInChI=1S/C38H50F10O3/c1-33-18-15-26-25-14-13-24(49)22-28(25)31(39)27(30(26)29(33)16-19-34(33)20-21-34)12-8-6-4-2-3-5-7-10-23(32(50)51)11-9-17-35(40,41)36(42,43)37(44,45)38(46,47)48/h13-14,22-23,26-27,29-31,49H,2-12,15-21H2,1H3,(H,50,51)/t23?,26?,27?,29?,30?,31-,33+/m1/s1
InChIKeyFIVLOTLHFYNPOC-GPKHJHQVSA-N
XLogP12.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.79
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)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-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The IUPAC name of 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid (CID 143088996) is 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid.
What is the SMILES notation for 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The canonical SMILES for 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is C[C@]12CCC3c4ccc(O)cc4[C@H](F)C(CCCCCCCCCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C3C1CCC21CC1.
What is the InChIKey of 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
The InChIKey is FIVLOTLHFYNPOC-GPKHJHQVSA-N. The full InChI is InChI=1S/C38H50F10O3/c1-33-18-15-26-25-14-13-24(49)22-28(25)31(39)27(30(26)29(33)16-19-34(33)20-21-34)12-8-6-4-2-3-5-7-10-23(32(50)51)11-9-17-35(40,41)36(42,43)37(44,45)38(46,47)48/h13-14,22-23,26-27,29-31,49H,2-12,15-21H2,1H3,(H,50,51)/t23?,26?,27?,29?,30?,31-,33+/m1/s1.
What are the key properties of 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid?
11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid has a molecular weight of 744.79 g/mol, XLogP of 12.57, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6R,7S,13S)-6-fluoro-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)undecanoic acid is sourced from PubChem (CID 143088996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).