19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate

C24H25N3O5 — CID 24877143

IUPAC19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)C(C)c2cc3c([O-])c([N+](C)(C)C)ccc3nc2-1
InChIInChI=1S/C24H25N3O5/c1-6-24(31)16-10-18-20-13(12(2)26(18)22(29)15(16)11-32-23(24)30)9-14-17(25-20)7-8-19(21(14)28)27(3,4)5/h7-10,12,31H,6,11H2,1-5H3
InChIKeyQMWNMFFJMVXPOO-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.91
Rot. Bonds2

About 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate

19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate (PubChem CID 24877143) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate.

Molecular Properties

Compound Name19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate
PubChem CID24877143
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)C(C)c2cc3c([O-])c([N+](C)(C)C)ccc3nc2-1
InChIInChI=1S/C24H25N3O5/c1-6-24(31)16-10-18-20-13(12(2)26(18)22(29)15(16)11-32-23(24)30)9-14-17(25-20)7-8-19(21(14)28)27(3,4)5/h7-10,12,31H,6,11H2,1-5H3
InChIKeyQMWNMFFJMVXPOO-UHFFFAOYSA-N
XLogP1.91
TPSA104.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(19S)-19-ethyl-12,19-dihydroxy-8-nitro-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)-heptaene-14,18-dione
CID 11269837
(19S)-8-[1-[ethyl(methyl)amino]ethyl]-7,19-dihydroxy-12-methyl-19-(2-methylpropyl)-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)-heptaene-14,18-dione
CID 123926983
(12R,19S)-8-[(dimethylamino)methyl]-19-ethyl-7,12,19-trihydroxy-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)-heptaene-14,18-dione
CID 10203444
(12S,19S)-19-ethyl-12,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 162984739
2-[(19S)-19-ethyl-7,19-dihydroxy-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-12-yl]acetic acid
CID 15489230
(19S)-19-ethyl-7,19-dihydroxy-12-(hydroxyamino)-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)-heptaene-14,18-dione
CID 57089621
N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-12-yl]-2-phenylacetamide
CID 53310085
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-12-(2-hydroxyethoxy)-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)-heptaene-14,18-dione
CID 10277556
methyl 2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-12-yl]acetate
CID 15489222
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 23631031
19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 68555634
[(19S)-10,19-diethyl-19-hydroxy-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)-heptaen-7-yl]boronic acid
CID 77107945

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate?
The IUPAC name of 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate (CID 24877143) is 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate.
What is the SMILES notation for 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate?
The canonical SMILES for 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate is CCC1(O)C(=O)OCc2c1cc1n(c2=O)C(C)c2cc3c([O-])c([N+](C)(C)C)ccc3nc2-1.
What is the InChIKey of 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate?
The InChIKey is QMWNMFFJMVXPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-6-24(31)16-10-18-20-13(12(2)26(18)22(29)15(16)11-32-23(24)30)9-14-17(25-20)7-8-19(21(14)28)27(3,4)5/h7-10,12,31H,6,11H2,1-5H3.
What are the key properties of 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate?
19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate has a molecular weight of 435.48 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethyl-19-hydroxy-12-methyl-14,18-dioxo-7-(trimethylazaniumyl)-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-8-olate is sourced from PubChem (CID 24877143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).