[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

C30H40F7NO5S — CID 91435040

IUPAC[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-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=CCCCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)C1CC[C@@H]2O
InChIInChI=1S/C30H40F7NO5S/c1-26-16-14-22-21-10-9-20(38-44(41,42)43)18-19(21)13-17-27(22,23(26)11-12-24(26)39)15-7-5-3-2-4-6-8-25(40)28(31,32)29(33,34)30(35,36)37/h7,9-10,15,18,22-25,38-40H,2-6,8,11-14,16-17H2,1H3,(H,41,42,43)/t22?,23?,24-,25?,26-,27?/m0/s1
InChIKeyXCJXFMZOAKPORC-ZBPZGGJXSA-N
MW659.70 g/mol
LogP7.58
Rot. Bonds12

About [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid

[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 91435040) has the molecular formula C30H40F7NO5S and a molecular weight of 659.70 g/mol. Its IUPAC name is [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID91435040
Molecular FormulaC30H40F7NO5S
Molecular Weight659.70 g/mol
Exact Mass659.25
IUPAC Name[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-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=CCCCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)C1CC[C@@H]2O
InChIInChI=1S/C30H40F7NO5S/c1-26-16-14-22-21-10-9-20(38-44(41,42)43)18-19(21)13-17-27(22,23(26)11-12-24(26)39)15-7-5-3-2-4-6-8-25(40)28(31,32)29(33,34)30(35,36)37/h7,9-10,15,18,22-25,38-40H,2-6,8,11-14,16-17H2,1H3,(H,41,42,43)/t22?,23?,24-,25?,26-,27?/m0/s1
InChIKeyXCJXFMZOAKPORC-ZBPZGGJXSA-N
XLogP7.58
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 57.58
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 [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-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)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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 [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 91435040) is [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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 [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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 [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-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=CCCCCCCC(O)C(F)(F)C(F)(F)C(F)(F)F)C1CC[C@@H]2O.
What is the InChIKey of [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is XCJXFMZOAKPORC-ZBPZGGJXSA-N. The full InChI is InChI=1S/C30H40F7NO5S/c1-26-16-14-22-21-10-9-20(38-44(41,42)43)18-19(21)13-17-27(22,23(26)11-12-24(26)39)15-7-5-3-2-4-6-8-25(40)28(31,32)29(33,34)30(35,36)37/h7,9-10,15,18,22-25,38-40H,2-6,8,11-14,16-17H2,1H3,(H,41,42,43)/t22?,23?,24-,25?,26-,27?/m0/s1.
What are the key properties of [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-17-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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 659.70 g/mol, XLogP of 7.58, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-8-(10,10,11,11,12,12,12-heptafluoro-9-hydroxydodec-1-enyl)-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 91435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).