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

C28H40F3NO5S — CID 69104592

IUPAC[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C28H40F3NO5S/c1-3-27-15-14-18-16-20(32-38(35,36)37)10-11-21(18)25(27)19(17-26(2)22(27)12-13-23(26)33)8-6-4-5-7-9-24(34)28(29,30)31/h3,10-11,16,19,22-25,32-34H,1,4-9,12-15,17H2,2H3,(H,35,36,37)/t19-,22+,23-,24?,25+,26-,27-/m0/s1
InChIKeyQRAONMJVAYSFDM-GETKXBJESA-N
MW559.69 g/mol
LogP6.16
Rot. Bonds10

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

[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 69104592) has the molecular formula C28H40F3NO5S and a molecular weight of 559.69 g/mol. Its IUPAC name is [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
PubChem CID69104592
Molecular FormulaC28H40F3NO5S
Molecular Weight559.69 g/mol
Exact Mass559.26
IUPAC Name[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid
SMILESC=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@@H]1O
InChIInChI=1S/C28H40F3NO5S/c1-3-27-15-14-18-16-20(32-38(35,36)37)10-11-21(18)25(27)19(17-26(2)22(27)12-13-23(26)33)8-6-4-5-7-9-24(34)28(29,30)31/h3,10-11,16,19,22-25,32-34H,1,4-9,12-15,17H2,2H3,(H,35,36,37)/t19-,22+,23-,24?,25+,26-,27-/m0/s1
InChIKeyQRAONMJVAYSFDM-GETKXBJESA-N
XLogP6.16
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.16
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'}

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The IUPAC name of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 69104592) is [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid.
What is the SMILES notation for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The canonical SMILES for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is C=C[C@@]12CCc3cc(NS(=O)(=O)O)ccc3[C@H]1[C@@H](CCCCCCC(O)C(F)(F)F)C[C@@]1(C)[C@H]2CC[C@@H]1O.
What is the InChIKey of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
The InChIKey is QRAONMJVAYSFDM-GETKXBJESA-N. The full InChI is InChI=1S/C28H40F3NO5S/c1-3-27-15-14-18-16-20(32-38(35,36)37)10-11-21(18)25(27)19(17-26(2)22(27)12-13-23(26)33)8-6-4-5-7-9-24(34)28(29,30)31/h3,10-11,16,19,22-25,32-34H,1,4-9,12-15,17H2,2H3,(H,35,36,37)/t19-,22+,23-,24?,25+,26-,27-/m0/s1.
What are the key properties of [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid?
[(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 559.69 g/mol, XLogP of 6.16, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,11S,13S,14S,17S)-8-ethenyl-17-hydroxy-13-methyl-11-(8,8,8-trifluoro-7-hydroxyoctyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 69104592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).