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

C27H26N6O10 — CID 88569998

IUPAC19-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
SMILESCCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2/C=N/OCCN1CCOCC1
InChIInChI=1S/C27H26N6O10/c1-2-27(36)21-17(14-42-26(27)35)25(34)31-13-16-15(12-28-43-11-8-30-6-9-41-10-7-30)20-18(4-3-5-19(20)32(37)38)29-22(16)24(31)23(21)33(39)40/h3-5,12,36H,2,6-11,13-14H2,1H3/b28-12+
InChIKeyKDJWDIYTJBYAHN-KVSWJAHQSA-N
MW594.54 g/mol
LogP1.58
Rot. Bonds8

About 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

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 (PubChem CID 88569998) has the molecular formula C27H26N6O10 and a molecular weight of 594.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID88569998
Molecular FormulaC27H26N6O10
Molecular Weight594.54 g/mol
Exact Mass594.17
IUPAC Name19-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
SMILESCCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2/C=N/OCCN1CCOCC1
InChIInChI=1S/C27H26N6O10/c1-2-27(36)21-17(14-42-26(27)35)25(34)31-13-16-15(12-28-43-11-8-30-6-9-41-10-7-30)20-18(4-3-5-19(20)32(37)38)29-22(16)24(31)23(21)33(39)40/h3-5,12,36H,2,6-11,13-14H2,1H3/b28-12+
InChIKeyKDJWDIYTJBYAHN-KVSWJAHQSA-N
XLogP1.58
TPSA201.76 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2/C=N/OCCN1CCOCC1.
What is the InChIKey of 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?
The InChIKey is KDJWDIYTJBYAHN-KVSWJAHQSA-N. The full InChI is InChI=1S/C27H26N6O10/c1-2-27(36)21-17(14-42-26(27)35)25(34)31-13-16-15(12-28-43-11-8-30-6-9-41-10-7-30)20-18(4-3-5-19(20)32(37)38)29-22(16)24(31)23(21)33(39)40/h3-5,12,36H,2,6-11,13-14H2,1H3/b28-12+.
What are the key properties of 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?
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 has a molecular weight of 594.54 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88569998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).