[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

C20H25F3O5S — CID 46882781

IUPAC[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H25F3O5S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28-29(25,26)20(21,22)23/h9-10,12-13,15,18,24H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKeyHEIXVPWXEKAWEG-SSTWWWIQSA-N
MW434.48 g/mol
LogP4.14
Rot. Bonds3

About [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate

[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (PubChem CID 46882781) has the molecular formula C20H25F3O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
PubChem CID46882781
Molecular FormulaC20H25F3O5S
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C20H25F3O5S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28-29(25,26)20(21,22)23/h9-10,12-13,15,18,24H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKeyHEIXVPWXEKAWEG-SSTWWWIQSA-N
XLogP4.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate (CID 46882781) is [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is COc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
The InChIKey is HEIXVPWXEKAWEG-SSTWWWIQSA-N. The full InChI is InChI=1S/C20H25F3O5S/c1-19-8-7-12-13(15(19)5-6-18(19)24)4-3-11-9-17(16(27-2)10-14(11)12)28-29(25,26)20(21,22)23/h9-10,12-13,15,18,24H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate?
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate has a molecular weight of 434.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 46882781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).