20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

C27H22N2O7 — CID 53248926

IUPAC20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccco1
InChIInChI=1S/C27H22N2O7/c1-3-27(33)11-22(30)36-13-17-18(27)10-20-24-16(12-29(20)26(17)32)23(25(31)21-5-4-8-35-21)15-9-14(34-2)6-7-19(15)28-24/h4-10,33H,3,11-13H2,1-2H3
InChIKeySJJHJHXGTKBJIJ-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.30
Rot. Bonds4

About 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (PubChem CID 53248926) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
PubChem CID53248926
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccco1
InChIInChI=1S/C27H22N2O7/c1-3-27(33)11-22(30)36-13-17-18(27)10-20-24-16(12-29(20)26(17)32)23(25(31)21-5-4-8-35-21)15-9-14(34-2)6-7-19(15)28-24/h4-10,33H,3,11-13H2,1-2H3
InChIKeySJJHJHXGTKBJIJ-UHFFFAOYSA-N
XLogP3.30
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione with MolForge

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Related Compounds

20-Ethyl-6-fluoro-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10669266
(5S)-5-ethyl-14-(furan-2-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 146275738
(5S)-5-ethyl-14-(furan-3-yl)-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 156267089
(19S)-19-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-10-carbaldehyde
CID 15907766
(5S)-5,14-diethyl-5-hydroxy-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),17,21-octaene-6,10-dione
CID 44399184
10-(Cyclopentanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53248891
10-(Cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53248925
2-(4-(Furan-2-carbonyl)piperazin-1-yl)-2-oxoethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 2434862
5-Ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
CID 10316572
2-[(19-Ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]acetic acid
CID 10550144
[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
CID 66572068
(19R,20S)-20-ethyl-19,20-dihydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 66572179

Frequently Asked Questions

What is the IUPAC name of 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The IUPAC name of 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (CID 53248926) is 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)c1ccco1.
What is the InChIKey of 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The InChIKey is SJJHJHXGTKBJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-3-27(33)11-22(30)36-13-17-18(27)10-20-24-16(12-29(20)26(17)32)23(25(31)21-5-4-8-35-21)15-9-14(34-2)6-7-19(15)28-24/h4-10,33H,3,11-13H2,1-2H3.
What are the key properties of 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione has a molecular weight of 486.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-10-(furan-2-carbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 53248926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).