(14S,17S,21S,22R)-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

C24H24O2 — CID 134131552

IUPAC(14S,17S,21S,22R)-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]3c4ccc5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H24O2/c1-24-13-12-15-14-8-10-21-23(18-4-2-3-5-20(18)26-21)17(14)7-6-16(15)19(24)9-11-22(24)25/h2-5,8,10,15-16,19H,6-7,9,11-13H2,1H3/t15-,16-,19+,24+/m1/s1
InChIKeyDOSJFEVROJRDQF-NLFPWZOASA-N
MW344.45 g/mol
LogP6.01
Rot. Bonds

About (14S,17S,21S,22R)-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)-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 134131552) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is (14S,17S,21S,22R)-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)-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 CID134131552
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name(14S,17S,21S,22R)-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]3c4ccc5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H24O2/c1-24-13-12-15-14-8-10-21-23(18-4-2-3-5-20(18)26-21)17(14)7-6-16(15)19(24)9-11-22(24)25/h2-5,8,10,15-16,19H,6-7,9,11-13H2,1H3/t15-,16-,19+,24+/m1/s1
InChIKeyDOSJFEVROJRDQF-NLFPWZOASA-N
XLogP6.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (14S,17S,21S,22R)-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)-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)-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 134131552) is (14S,17S,21S,22R)-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)-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)-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]3c4ccc5oc6ccccc6c5c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (14S,17S,21S,22R)-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 DOSJFEVROJRDQF-NLFPWZOASA-N. The full InChI is InChI=1S/C24H24O2/c1-24-13-12-15-14-8-10-21-23(18-4-2-3-5-20(18)26-21)17(14)7-6-16(15)19(24)9-11-22(24)25/h2-5,8,10,15-16,19H,6-7,9,11-13H2,1H3/t15-,16-,19+,24+/m1/s1.
What are the key properties of (14S,17S,21S,22R)-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)-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 344.45 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17S,21S,22R)-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 134131552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).