CID 131878993

C32H47F5NaO6S2 — CID 131878993

IUPAC—
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.[Na]
InChIInChI=1S/C32H47F5O6S2.Na/c1-30-17-15-26-25-12-11-24(43-45(40,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)38)10-7-5-3-2-4-6-8-18-44(39)19-9-16-31(33,34)32(35,36)37;/h11-12,21-22,26-29,38H,2-10,13-20H2,1H3,(H,40,41,42);/t22-,26-,27+,28+,29-,30+,44?;/m1./s1
InChIKeyXAZGTKQNSJDWMW-QPCOUQCRSA-N
MW709.84 g/mol
LogP7.78
Rot. Bonds16

About CID 131878993

CID 131878993 (PubChem CID 131878993) has the molecular formula C32H47F5NaO6S2 and a molecular weight of 709.84 g/mol.

Molecular Properties

Compound NameCID 131878993
PubChem CID131878993
Molecular FormulaC32H47F5NaO6S2
Molecular Weight709.84 g/mol
Exact Mass709.26
IUPAC Name—
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.[Na]
InChIInChI=1S/C32H47F5O6S2.Na/c1-30-17-15-26-25-12-11-24(43-45(40,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)38)10-7-5-3-2-4-6-8-18-44(39)19-9-16-31(33,34)32(35,36)37;/h11-12,21-22,26-29,38H,2-10,13-20H2,1H3,(H,40,41,42);/t22-,26-,27+,28+,29-,30+,44?;/m1./s1
InChIKeyXAZGTKQNSJDWMW-QPCOUQCRSA-N
XLogP7.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
5-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-3-methylbutanoate
CID 166708475
2-[[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-pyrrolidin-1-ylacetate;hydrochloride
CID 162348897
[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-methoxyethoxymethyl hydrogen phosphate
CID 162460776
[17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 170160017
[hydroxy-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]phosphoryl] acetate
CID 160732957
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 158357116

Frequently Asked Questions

What is the IUPAC name of CID 131878993?
The IUPAC name of CID 131878993 (CID 131878993) is not available.
What is the SMILES notation for CID 131878993?
The canonical SMILES for CID 131878993 is C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.[Na].
What is the InChIKey of CID 131878993?
The InChIKey is XAZGTKQNSJDWMW-QPCOUQCRSA-N. The full InChI is InChI=1S/C32H47F5O6S2.Na/c1-30-17-15-26-25-12-11-24(43-45(40,41)42)21-23(25)20-22(29(26)27(30)13-14-28(30)38)10-7-5-3-2-4-6-8-18-44(39)19-9-16-31(33,34)32(35,36)37;/h11-12,21-22,26-29,38H,2-10,13-20H2,1H3,(H,40,41,42);/t22-,26-,27+,28+,29-,30+,44?;/m1./s1.
What are the key properties of CID 131878993?
CID 131878993 has a molecular weight of 709.84 g/mol, XLogP of 7.78, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878993 is sourced from PubChem (CID 131878993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).