(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid

C19H23F3O3S — CID 88602741

IUPAC(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H22.CHF3O3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;2-1(3,4)8(5,6)7/h2-6,11,15-17H,7-10,12H2,1H3;(H,5,6,7)/t15-,16-,17+,18+;/m1./s1
InChIKeySTJHPLIPWWOMFJ-IKXXDGBSSA-N
MW388.45 g/mol
LogP5.10
Rot. Bonds

About (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid

(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid (PubChem CID 88602741) has the molecular formula C19H23F3O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
PubChem CID88602741
Molecular FormulaC19H23F3O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C18H22.CHF3O3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;2-1(3,4)8(5,6)7/h2-6,11,15-17H,7-10,12H2,1H3;(H,5,6,7)/t15-,16-,17+,18+;/m1./s1
InChIKeySTJHPLIPWWOMFJ-IKXXDGBSSA-N
XLogP5.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?
The IUPAC name of (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid (CID 88602741) is (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid.
What is the SMILES notation for (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?
The canonical SMILES for (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid is C[C@@]12C=CC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?
The InChIKey is STJHPLIPWWOMFJ-IKXXDGBSSA-N. The full InChI is InChI=1S/C18H22.CHF3O3S/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18;2-1(3,4)8(5,6)7/h2-6,11,15-17H,7-10,12H2,1H3;(H,5,6,7)/t15-,16-,17+,18+;/m1./s1.
What are the key properties of (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid?
(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid has a molecular weight of 388.45 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene;trifluoromethanesulfonic acid is sourced from PubChem (CID 88602741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).