[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate

C28H33F3O6S — CID 22853996

IUPAC[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@]1(O)CC=C2[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]3[C@@H](c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C28H33F3O6S/c1-25-16-22(17-3-6-19(7-4-17)37-38(33,34)28(29,30)31)24-20-9-12-27(35-13-14-36-27)15-18(20)5-8-21(24)23(25)10-11-26(25,2)32/h3-7,10,20-22,24,32H,8-9,11-16H2,1-2H3/t20-,21-,22+,24+,25-,26-/m0/s1
InChIKeyDZIGMLUNGPCKHZ-AJDITRHRSA-N
MW554.63 g/mol
LogP5.60
Rot. Bonds3

About [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate

[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22853996) has the molecular formula C28H33F3O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate
PubChem CID22853996
Molecular FormulaC28H33F3O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate
SMILESC[C@]1(O)CC=C2[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]3[C@@H](c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C[C@@]21C)OCCO5
InChIInChI=1S/C28H33F3O6S/c1-25-16-22(17-3-6-19(7-4-17)37-38(33,34)28(29,30)31)24-20-9-12-27(35-13-14-36-27)15-18(20)5-8-21(24)23(25)10-11-26(25,2)32/h3-7,10,20-22,24,32H,8-9,11-16H2,1-2H3/t20-,21-,22+,24+,25-,26-/m0/s1
InChIKeyDZIGMLUNGPCKHZ-AJDITRHRSA-N
XLogP5.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate (CID 22853996) is [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate is C[C@]1(O)CC=C2[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]3[C@@H](c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C[C@@]21C)OCCO5.
What is the InChIKey of [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is DZIGMLUNGPCKHZ-AJDITRHRSA-N. The full InChI is InChI=1S/C28H33F3O6S/c1-25-16-22(17-3-6-19(7-4-17)37-38(33,34)28(29,30)31)24-20-9-12-27(35-13-14-36-27)15-18(20)5-8-21(24)23(25)10-11-26(25,2)32/h3-7,10,20-22,24,32H,8-9,11-16H2,1-2H3/t20-,21-,22+,24+,25-,26-/m0/s1.
What are the key properties of [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate?
[4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 554.63 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8R,9S,10R,11S,13S,17S)-17-hydroxy-13,17-dimethylspiro[1,2,4,7,8,9,10,11,12,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22853996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).