[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

C20H27F3O4S — CID 88884079

IUPAC[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12
InChIInChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1
InChIKeyDEKMGXMXUJFYPC-INNQQZFDSA-N
MW420.49 g/mol
LogP4.67
Rot. Bonds2

About [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate

[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (PubChem CID 88884079) has the molecular formula C20H27F3O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
PubChem CID88884079
Molecular FormulaC20H27F3O4S
Molecular Weight420.49 g/mol
Exact Mass420.16
IUPAC Name[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12
InChIInChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1
InChIKeyDEKMGXMXUJFYPC-INNQQZFDSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate (CID 88884079) is [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC12.
What is the InChIKey of [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
The InChIKey is DEKMGXMXUJFYPC-INNQQZFDSA-N. The full InChI is InChI=1S/C20H27F3O4S/c1-18-9-7-13(24)11-12(18)3-4-14-15-5-6-17(19(15,2)10-8-16(14)18)27-28(25,26)20(21,22)23/h3,6,13-16,24H,4-5,7-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1.
What are the key properties of [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate?
[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate has a molecular weight of 420.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88884079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).