[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

C27H33F3O5S — CID 14341814

IUPAC[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC12CC=C(OS(=O)(=O)C(F)(F)F)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12
InChIInChI=1S/C27H33F3O5S/c1-25-14-12-19(35-36(32,33)27(28,29)30)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)34-24(31)17-6-4-3-5-7-17/h3-7,12,18,20-23H,8-11,13-16H2,1-2H3
InChIKeyHUTCBYJEKZQQAE-UHFFFAOYSA-N
MW526.62 g/mol
LogP6.61
Rot. Bonds4

About [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 14341814) has the molecular formula C27H33F3O5S and a molecular weight of 526.62 g/mol. Its IUPAC name is [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID14341814
Molecular FormulaC27H33F3O5S
Molecular Weight526.62 g/mol
Exact Mass526.20
IUPAC Name[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESCC12CC=C(OS(=O)(=O)C(F)(F)F)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12
InChIInChI=1S/C27H33F3O5S/c1-25-14-12-19(35-36(32,33)27(28,29)30)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)34-24(31)17-6-4-3-5-7-17/h3-7,12,18,20-23H,8-11,13-16H2,1-2H3
InChIKeyHUTCBYJEKZQQAE-UHFFFAOYSA-N
XLogP6.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 14341814) is [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is CC12CC=C(OS(=O)(=O)C(F)(F)F)CC1CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12.
What is the InChIKey of [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is HUTCBYJEKZQQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O5S/c1-25-14-12-19(35-36(32,33)27(28,29)30)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)34-24(31)17-6-4-3-5-7-17/h3-7,12,18,20-23H,8-11,13-16H2,1-2H3.
What are the key properties of [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?
[10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 526.62 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-3-(trifluoromethylsulfonyloxy)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 14341814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).