(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol

C26H30FNOS — CID 155927960

IUPAC(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4c5nc(-c6cccc(F)c6)sc5CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H30FNOS/c1-25-13-11-21-23(28-24(30-21)15-4-3-5-16(27)14-15)20(25)7-6-17-18-8-9-22(29)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,22,29H,6,8-13H2,1-2H3/t17-,18-,19-,22-,25+,26-/m0/s1
InChIKeyCAZQZKUEZNEZPQ-ZSGDZNMQSA-N
MW423.60 g/mol
LogP6.49
Rot. Bonds1

About (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol

(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol (PubChem CID 155927960) has the molecular formula C26H30FNOS and a molecular weight of 423.60 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
PubChem CID155927960
Molecular FormulaC26H30FNOS
Molecular Weight423.60 g/mol
Exact Mass423.20
IUPAC Name(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4c5nc(-c6cccc(F)c6)sc5CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H30FNOS/c1-25-13-11-21-23(28-24(30-21)15-4-3-5-16(27)14-15)20(25)7-6-17-18-8-9-22(29)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,22,29H,6,8-13H2,1-2H3/t17-,18-,19-,22-,25+,26-/m0/s1
InChIKeyCAZQZKUEZNEZPQ-ZSGDZNMQSA-N
XLogP6.49
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol 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 (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol (CID 155927960) is (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol is C[C@]12CC[C@H]3[C@@H](CC=C4c5nc(-c6cccc(F)c6)sc5CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The InChIKey is CAZQZKUEZNEZPQ-ZSGDZNMQSA-N. The full InChI is InChI=1S/C26H30FNOS/c1-25-13-11-21-23(28-24(30-21)15-4-3-5-16(27)14-15)20(25)7-6-17-18-8-9-22(29)26(18,2)12-10-19(17)25/h3-5,7,14,17-19,22,29H,6,8-13H2,1-2H3/t17-,18-,19-,22-,25+,26-/m0/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
(1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol has a molecular weight of 423.60 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol is sourced from PubChem (CID 155927960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).