19-ethyl-19-hydroxy-8,21-dinitro-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

C21H14N4O9 — CID 88569996

IUPAC19-ethyl-19-hydroxy-8,21-dinitro-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
SMILESCCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2C=O
InChIInChI=1S/C21H14N4O9/c1-2-21(29)15-11(8-34-20(21)28)19(27)23-6-9-10(7-26)14-12(4-3-5-13(14)24(30)31)22-16(9)18(23)17(15)25(32)33/h3-5,7,29H,2,6,8H2,1H3
InChIKeyDDFPIHYTUANNCA-UHFFFAOYSA-N
MW466.36 g/mol
LogP1.71
Rot. Bonds4

About 19-ethyl-19-hydroxy-8,21-dinitro-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

19-ethyl-19-hydroxy-8,21-dinitro-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 (PubChem CID 88569996) has the molecular formula C21H14N4O9 and a molecular weight of 466.36 g/mol. Its IUPAC name is 19-ethyl-19-hydroxy-8,21-dinitro-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.

Molecular Properties

Compound Name19-ethyl-19-hydroxy-8,21-dinitro-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
PubChem CID88569996
Molecular FormulaC21H14N4O9
Molecular Weight466.36 g/mol
Exact Mass466.08
IUPAC Name19-ethyl-19-hydroxy-8,21-dinitro-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
SMILESCCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2C=O
InChIInChI=1S/C21H14N4O9/c1-2-21(29)15-11(8-34-20(21)28)19(27)23-6-9-10(7-26)14-12(4-3-5-13(14)24(30)31)22-16(9)18(23)17(15)25(32)33/h3-5,7,29H,2,6,8H2,1H3
InChIKeyDDFPIHYTUANNCA-UHFFFAOYSA-N
XLogP1.71
TPSA184.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 19-ethyl-19-hydroxy-8,21-dinitro-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 with MolForge

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Related Compounds

19-ethyl-19-hydroxy-10-[(E)-2-morpholin-4-ylethoxyiminomethyl]-8,21-dinitro-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-14,18-dione
CID 88569998
(19S)-19-ethyl-19-hydroxy-10-[(E)-2-(4-methylpiperazin-1-yl)ethenyl]-21-nitro-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 88569994
21-amino-10-(aminomethyl)-19-ethyl-19-hydroxy-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 75304014
(19S)-19-ethyl-19-hydroxy-10-(2-nitroethenyl)-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 70149534
(19S)-21-chloro-19-ethyl-19-hydroxy-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 6711820
(19S)-19-ethyl-19-hydroxy-5-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 11014705
(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
(19-ethyl-8,21-dinitro-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-19-yl) cyclohexanecarboxylate
CID 174405280
19-ethyl-19-hydroxy-8,10-dimethyl-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 10429595
8-chloro-10,19-diethyl-19-hydroxy-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-14,18-dione
CID 76510529
(10S)-10-ethyl-10-hydroxy-8,22-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10023268
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-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 10697544

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-19-hydroxy-8,21-dinitro-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?
The IUPAC name of 19-ethyl-19-hydroxy-8,21-dinitro-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 88569996) is 19-ethyl-19-hydroxy-8,21-dinitro-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.
What is the SMILES notation for 19-ethyl-19-hydroxy-8,21-dinitro-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?
The canonical SMILES for 19-ethyl-19-hydroxy-8,21-dinitro-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 is CCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2C=O.
What is the InChIKey of 19-ethyl-19-hydroxy-8,21-dinitro-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?
The InChIKey is DDFPIHYTUANNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O9/c1-2-21(29)15-11(8-34-20(21)28)19(27)23-6-9-10(7-26)14-12(4-3-5-13(14)24(30)31)22-16(9)18(23)17(15)25(32)33/h3-5,7,29H,2,6,8H2,1H3.
What are the key properties of 19-ethyl-19-hydroxy-8,21-dinitro-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?
19-ethyl-19-hydroxy-8,21-dinitro-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 has a molecular weight of 466.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethyl-19-hydroxy-8,21-dinitro-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 is sourced from PubChem (CID 88569996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).