(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one

C30H27FO2 — CID 134131514

IUPAC(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one
SMILESC[C@]12CC[C@@H]3c4cc(-c5ccccc5F)c5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H27FO2/c1-30-15-14-17-18(24(30)12-13-27(30)32)10-11-20-22(17)16-23(19-6-2-4-8-25(19)31)29-28(20)21-7-3-5-9-26(21)33-29/h2-9,16-18,24H,10-15H2,1H3/t17-,18+,24-,30-/m0/s1
InChIKeyDLQKCCBLQZFRHA-NTAGVTQGSA-N
MW438.54 g/mol
LogP7.82
Rot. Bonds1

About (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one

(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one (PubChem CID 134131514) has the molecular formula C30H27FO2 and a molecular weight of 438.54 g/mol. Its IUPAC name is (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one.

Molecular Properties

Compound Name(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one
PubChem CID134131514
Molecular FormulaC30H27FO2
Molecular Weight438.54 g/mol
Exact Mass438.20
IUPAC Name(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one
SMILESC[C@]12CC[C@@H]3c4cc(-c5ccccc5F)c5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C30H27FO2/c1-30-15-14-17-18(24(30)12-13-27(30)32)10-11-20-22(17)16-23(19-6-2-4-8-25(19)31)29-28(20)21-7-3-5-9-26(21)33-29/h2-9,16-18,24H,10-15H2,1H3/t17-,18+,24-,30-/m0/s1
InChIKeyDLQKCCBLQZFRHA-NTAGVTQGSA-N
XLogP7.82
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one?
The IUPAC name of (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one (CID 134131514) is (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one.
What is the SMILES notation for (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one?
The canonical SMILES for (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one is C[C@]12CC[C@@H]3c4cc(-c5ccccc5F)c5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one?
The InChIKey is DLQKCCBLQZFRHA-NTAGVTQGSA-N. The full InChI is InChI=1S/C30H27FO2/c1-30-15-14-17-18(24(30)12-13-27(30)32)10-11-20-22(17)16-23(19-6-2-4-8-25(19)31)29-28(20)21-7-3-5-9-26(21)33-29/h2-9,16-18,24H,10-15H2,1H3/t17-,18+,24-,30-/m0/s1.
What are the key properties of (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one?
(14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one has a molecular weight of 438.54 g/mol, XLogP of 7.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S,21S,22R)-11-(2-fluorophenyl)-17-methyl-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.017,21]tetracosa-1(13),2(10),3,5,7,11-hexaen-18-one is sourced from PubChem (CID 134131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).