[4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate

C28H29F3O6S — CID 142643681

About [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate

[4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate (PubChem CID 142643681) has the molecular formula C28H29F3O6S and a molecular weight of 550.60 g/mol. Its IUPAC name is [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate
• PubChem CID: 142643681
• Molecular Formula: C28H29F3O6S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.16
• IUPAC Name: [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate
• SMILES: CC#CC1(O)C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C[C@@]21C
• InChI: InChI=1S/C28H29F3O6S/c1-3-12-27(34)24(33)14-23-21-10-6-17-13-18(32)7-11-20(17)25(21)22(15-26(23,27)2)16-4-8-19(9-5-16)37-38(35,36)28(29,30)31/h4-5,8-9,13,21-24,33-34H,6-7,10-11,14-15H2,1-2H3/t21-,22?,23-,24?,26-,27?/m0/s1
• InChIKey: HIJWWDBRWZDRFA-FWBJNWHCSA-N
• XLogP: 4.54
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate (CID 142643681) is [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate is CC#CC1(O)C(O)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C[C@@]21C.

What is the InChIKey of [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate?

The InChIKey is HIJWWDBRWZDRFA-FWBJNWHCSA-N. The full InChI is InChI=1S/C28H29F3O6S/c1-3-12-27(34)24(33)14-23-21-10-6-17-13-18(32)7-11-20(17)25(21)22(15-26(23,27)2)16-4-8-19(9-5-16)37-38(35,36)28(29,30)31/h4-5,8-9,13,21-24,33-34H,6-7,10-11,14-15H2,1-2H3/t21-,22?,23-,24?,26-,27?/m0/s1.

What are the key properties of [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate?

[4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 550.60 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(8S,13S,14S)-16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142643681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).