[(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

C28H40F3NO5S — CID 69104891

About [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid

[(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (PubChem CID 69104891) has the molecular formula C28H40F3NO5S and a molecular weight of 559.69 g/mol. Its IUPAC name is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
• PubChem CID: 69104891
• Molecular Formula: C28H40F3NO5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.26
• IUPAC Name: [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid
• SMILES: C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCCC(O)C(F)(F)F)C[C@@]1(C)C2CC[C@]1(C)O
• InChI: InChI=1S/C28H40F3NO5S/c1-4-27-15-12-18-16-20(32-38(35,36)37)10-11-21(18)24(27)19(8-6-5-7-9-23(33)28(29,30)31)17-25(2)22(27)13-14-26(25,3)34/h4,10-11,16,19,22-24,32-34H,1,5-9,12-15,17H2,2-3H3,(H,35,36,37)/t19-,22?,23?,24?,25-,26-,27?/m0/s1
• InChIKey: VRRIUFZGEKGKHW-MMYZBYGVSA-N
• XLogP: 6.16
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?

The IUPAC name of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid (CID 69104891) is [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid.

What is the SMILES notation for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?

The canonical SMILES for [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is C=CC12CCc3cc(NS(=O)(=O)O)ccc3C1[C@@H](CCCCCC(O)C(F)(F)F)C[C@@]1(C)C2CC[C@]1(C)O.

What is the InChIKey of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?

The InChIKey is VRRIUFZGEKGKHW-MMYZBYGVSA-N. The full InChI is InChI=1S/C28H40F3NO5S/c1-4-27-15-12-18-16-20(32-38(35,36)37)10-11-21(18)24(27)19(8-6-5-7-9-23(33)28(29,30)31)17-25(2)22(27)13-14-26(25,3)34/h4,10-11,16,19,22-24,32-34H,1,5-9,12-15,17H2,2-3H3,(H,35,36,37)/t19-,22?,23?,24?,25-,26-,27?/m0/s1.

What are the key properties of [(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid?

[(11S,13S,17S)-8-ethenyl-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid has a molecular weight of 559.69 g/mol, XLogP of 6.16, 9 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-17-hydroxy-13,17-dimethyl-11-(7,7,7-trifluoro-6-hydroxyheptyl)-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl]sulfamic acid is sourced from PubChem (CID 69104891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).