[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C29H38F7NO5S — CID 87696006

IUPAC[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C29H38F7NO5S/c1-3-26-14-13-17-15-19(37-43(40,41)42)9-10-20(17)24(26)18(16-25(2)21(26)11-12-22(25)38)7-5-4-6-8-23(39)27(30,31)28(32,33)29(34,35)36/h3,9-10,15,18,21-24,37-39H,1,4-8,11-14,16H2,2H3,(H,40,41,42)/t18-,21?,22-,23+,24?,25-,26?/m0/s1
InChIKeyCCHUCAJGIGWIIG-KOPLJQKRSA-N
MW645.68 g/mol
LogP7.04
Rot. Bonds11

About [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 87696006) has the molecular formula C29H38F7NO5S and a molecular weight of 645.68 g/mol. Its IUPAC name is [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID87696006
Molecular FormulaC29H38F7NO5S
Molecular Weight645.68 g/mol
Exact Mass645.24
IUPAC Name[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O
InChIInChI=1S/C29H38F7NO5S/c1-3-26-14-13-17-15-19(37-43(40,41)42)9-10-20(17)24(26)18(16-25(2)21(26)11-12-22(25)38)7-5-4-6-8-23(39)27(30,31)28(32,33)29(34,35)36/h3,9-10,15,18,21-24,37-39H,1,4-8,11-14,16H2,2H3,(H,40,41,42)/t18-,21?,22-,23+,24?,25-,26?/m0/s1
InChIKeyCCHUCAJGIGWIIG-KOPLJQKRSA-N
XLogP7.04
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 87696006) is [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F)C[C@@]1(C)C2CC[C@@H]1O.
What is the InChIKey of [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is CCHUCAJGIGWIIG-KOPLJQKRSA-N. The full InChI is InChI=1S/C29H38F7NO5S/c1-3-26-14-13-17-15-19(37-43(40,41)42)9-10-20(17)24(26)18(16-25(2)21(26)11-12-22(25)38)7-5-4-6-8-23(39)27(30,31)28(32,33)29(34,35)36/h3,9-10,15,18,21-24,37-39H,1,4-8,11-14,16H2,2H3,(H,40,41,42)/t18-,21?,22-,23+,24?,25-,26?/m0/s1.
What are the key properties of [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 645.68 g/mol, XLogP of 7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,13S,17S)-8-ethenyl-11-[(6R)-7,7,8,8,9,9,9-heptafluoro-6-hydroxynonyl]-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 87696006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).