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

C20H23F3O4S — CID 10916719

IUPAC[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C20H23F3O4S/c1-19-10-9-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(19)7-8-18(19)27-28(24,25)20(21,22)23/h4,6,8,11,15-17H,3,5,7,9-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyGOZIYEFZCVAWJW-VXNCWWDNSA-N
MW416.46 g/mol
LogP4.91
Rot. Bonds3

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

[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 10916719) has the molecular formula C20H23F3O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID10916719
Molecular FormulaC20H23F3O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C20H23F3O4S/c1-19-10-9-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(19)7-8-18(19)27-28(24,25)20(21,22)23/h4,6,8,11,15-17H,3,5,7,9-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyGOZIYEFZCVAWJW-VXNCWWDNSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 10916719) is [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is GOZIYEFZCVAWJW-VXNCWWDNSA-N. The full InChI is InChI=1S/C20H23F3O4S/c1-19-10-9-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(19)7-8-18(19)27-28(24,25)20(21,22)23/h4,6,8,11,15-17H,3,5,7,9-10H2,1-2H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 416.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10916719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).