(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

C24H23FO6 — CID 11270226

IUPAC(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
SMILESCOc1cc2c(cc1OCC[18F])OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-18(27-3)19(28-9-8-25)11-17(15)29-12-20(21)30-23(13)14/h4-7,10-11,20-21H,8-9,12H2,1-3H3/t20-,21+/m1/s1/i25-1
InChIKeyOPUIARGBGJATFO-AWJIGWRHSA-N
MW425.44 g/mol
LogP4.35
Rot. Bonds4

About (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one

(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one (PubChem CID 11270226) has the molecular formula C24H23FO6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one.

Molecular Properties

Compound Name(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
PubChem CID11270226
Molecular FormulaC24H23FO6
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
SMILESCOc1cc2c(cc1OCC[18F])OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-18(27-3)19(28-9-8-25)11-17(15)29-12-20(21)30-23(13)14/h4-7,10-11,20-21H,8-9,12H2,1-3H3/t20-,21+/m1/s1/i25-1
InChIKeyOPUIARGBGJATFO-AWJIGWRHSA-N
XLogP4.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one?
The IUPAC name of (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one (CID 11270226) is (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one.
What is the SMILES notation for (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one?
The canonical SMILES for (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one is COc1cc2c(cc1OCC[18F])OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21.
What is the InChIKey of (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one?
The InChIKey is OPUIARGBGJATFO-AWJIGWRHSA-N. The full InChI is InChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-18(27-3)19(28-9-8-25)11-17(15)29-12-20(21)30-23(13)14/h4-7,10-11,20-21H,8-9,12H2,1-3H3/t20-,21+/m1/s1/i25-1.
What are the key properties of (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one?
(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one has a molecular weight of 425.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one is sourced from PubChem (CID 11270226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).