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

C28H30FNOS — CID 168677943

IUPAC(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(-c6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H30FNOS/c1-4-28(31)15-11-21-19-8-9-22-24-23(30-25(32-24)17-6-5-7-18(29)16-17)12-13-26(22,2)20(19)10-14-27(21,28)3/h1,5-7,9,16,19-21,31H,8,10-15H2,2-3H3/t19-,20+,21+,26-,27+,28+/m1/s1
InChIKeySZOQUXCIWMFVTE-KFYXJCSSSA-N
MW447.62 g/mol
LogP6.50
Rot. Bonds1

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

(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (PubChem CID 168677943) has the molecular formula C28H30FNOS and a molecular weight of 447.62 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
PubChem CID168677943
Molecular FormulaC28H30FNOS
Molecular Weight447.62 g/mol
Exact Mass447.20
IUPAC Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(-c6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H30FNOS/c1-4-28(31)15-11-21-19-8-9-22-24-23(30-25(32-24)17-6-5-7-18(29)16-17)12-13-26(22,2)20(19)10-14-27(21,28)3/h1,5-7,9,16,19-21,31H,8,10-15H2,2-3H3/t19-,20+,21+,26-,27+,28+/m1/s1
InChIKeySZOQUXCIWMFVTE-KFYXJCSSSA-N
XLogP6.50
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (CID 168677943) is (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(-c6cccc(F)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The InChIKey is SZOQUXCIWMFVTE-KFYXJCSSSA-N. The full InChI is InChI=1S/C28H30FNOS/c1-4-28(31)15-11-21-19-8-9-22-24-23(30-25(32-24)17-6-5-7-18(29)16-17)12-13-26(22,2)20(19)10-14-27(21,28)3/h1,5-7,9,16,19-21,31H,8,10-15H2,2-3H3/t19-,20+,21+,26-,27+,28+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol has a molecular weight of 447.62 g/mol, XLogP of 6.50, 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,17R,18S)-17-ethynyl-7-(3-fluorophenyl)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is sourced from PubChem (CID 168677943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).