(1S,14S)-17-(2-fluoroethoxy)-18-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 130279682

IUPAC(1S,14S)-17-(2-fluoroethoxy)-18-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(cc1OCCF)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIInChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-19(28-9-8-25)18(27-3)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
InChIKeyLJSMESJSEHKEGR-RTWAWAEBSA-N
MW426.44 g/mol
LogP4.35
Rot. Bonds4

About (1S,14S)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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 130279682) has the molecular formula C24H23FO6 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1S,14S)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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 CID130279682
Molecular FormulaC24H23FO6
Molecular Weight426.44 g/mol
Exact Mass426.15
IUPAC Name(1S,14S)-17-(2-fluoroethoxy)-18-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(cc1OCCF)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIInChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-19(28-9-8-25)18(27-3)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
InChIKeyLJSMESJSEHKEGR-RTWAWAEBSA-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 ≤ 500426.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-17-(2-fluoroethoxy)-18-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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Related Compounds

(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
(1S,14S)-18-(hydroxymethyl)-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(20),16,18-heptaen-13-one
CID 70935875
(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol;(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 159547024
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
CID 162933952
[(1S,13S,14R)-17,18-dimethoxy-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-yl] acetate
CID 71457424
(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71232427
(1S,13S)-6-[(2R)-1-hydroxy-2-(125I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71487369
(6R)-6-[(2S)-2-hydroxy-1-(123I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 86302437
(1S,6R,13S)-6-[(2R)-2-chloro-1-hydroxypropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51506314
(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
CID 70935880
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
(6aS,12aS)-9-hydroxy-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 25202818

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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 130279682) is (1S,14S)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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(cc1OCCF)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4.
What is the InChIKey of (1S,14S)-17-(2-fluoroethoxy)-18-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 LJSMESJSEHKEGR-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23FO6/c1-24(2)7-6-13-16(31-24)5-4-14-22(26)21-15-10-19(28-9-8-25)18(27-3)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.
What are the key properties of (1S,14S)-17-(2-fluoroethoxy)-18-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)-17-(2-fluoroethoxy)-18-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 426.44 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)-17-(2-fluoroethoxy)-18-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 130279682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).