[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C27H38F3NO5S — CID 91105075

IUPAC[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC[C@]12CCC3c4ccc(NS(=O)(=O)O)cc4CCC3(C=CCCCCCC(O)C(F)(F)F)C1CC[C@@H]2O
InChIInChI=1S/C27H38F3NO5S/c1-25-15-13-21-20-9-8-19(31-37(34,35)36)17-18(20)12-16-26(21,22(25)10-11-23(25)32)14-6-4-2-3-5-7-24(33)27(28,29)30/h6,8-9,14,17,21-24,31-33H,2-5,7,10-13,15-16H2,1H3,(H,34,35,36)/t21?,22?,23-,24?,25-,26?/m0/s1
InChIKeySQOHRKGEKFYJNI-PJNWQIFCSA-N
MW545.66 g/mol
LogP5.92
Rot. Bonds9

About [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 91105075) has the molecular formula C27H38F3NO5S and a molecular weight of 545.66 g/mol. Its IUPAC name is [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID91105075
Molecular FormulaC27H38F3NO5S
Molecular Weight545.66 g/mol
Exact Mass545.24
IUPAC Name[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC[C@]12CCC3c4ccc(NS(=O)(=O)O)cc4CCC3(C=CCCCCCC(O)C(F)(F)F)C1CC[C@@H]2O
InChIInChI=1S/C27H38F3NO5S/c1-25-15-13-21-20-9-8-19(31-37(34,35)36)17-18(20)12-16-26(21,22(25)10-11-23(25)32)14-6-4-2-3-5-7-24(33)27(28,29)30/h6,8-9,14,17,21-24,31-33H,2-5,7,10-13,15-16H2,1H3,(H,34,35,36)/t21?,22?,23-,24?,25-,26?/m0/s1
InChIKeySQOHRKGEKFYJNI-PJNWQIFCSA-N
XLogP5.92
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.92
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic 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 [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 91105075) is [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C[C@]12CCC3c4ccc(NS(=O)(=O)O)cc4CCC3(C=CCCCCCC(O)C(F)(F)F)C1CC[C@@H]2O.
What is the InChIKey of [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is SQOHRKGEKFYJNI-PJNWQIFCSA-N. The full InChI is InChI=1S/C27H38F3NO5S/c1-25-15-13-21-20-9-8-19(31-37(34,35)36)17-18(20)12-16-26(21,22(25)10-11-23(25)32)14-6-4-2-3-5-7-24(33)27(28,29)30/h6,8-9,14,17,21-24,31-33H,2-5,7,10-13,15-16H2,1H3,(H,34,35,36)/t21?,22?,23-,24?,25-,26?/m0/s1.
What are the key properties of [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 545.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-17-hydroxy-13-methyl-8-(9,9,9-trifluoro-8-hydroxynon-1-enyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 91105075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).