(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione

C25H29N3O5 — CID 170408156

IUPAC(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione
SMILESC/C=c1/c(/C=N/OC(C)(C)C)c2c(n/c1=C/C)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C25H29N3O5/c1-7-14-15(11-26-33-24(4,5)6)16-12-28-20(21(16)27-19(14)8-2)10-18-17(22(28)29)13-32-23(30)25(18,31)9-3/h7-8,10-11,31H,9,12-13H2,1-6H3/b14-7-,19-8+,26-11+
InChIKeyPPFLTIFBKWIVDW-MTBNGHLXSA-N
MW451.52 g/mol
LogP1.68
Rot. Bonds3

About (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione

(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione (PubChem CID 170408156) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione.

Molecular Properties

Compound Name(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione
PubChem CID170408156
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione
SMILESC/C=c1/c(/C=N/OC(C)(C)C)c2c(n/c1=C/C)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIInChI=1S/C25H29N3O5/c1-7-14-15(11-26-33-24(4,5)6)16-12-28-20(21(16)27-19(14)8-2)10-18-17(22(28)29)13-32-23(30)25(18,31)9-3/h7-8,10-11,31H,9,12-13H2,1-6H3/b14-7-,19-8+,26-11+
InChIKeyPPFLTIFBKWIVDW-MTBNGHLXSA-N
XLogP1.68
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-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 21133828
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-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 15916820
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 54005453
19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-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 170407373
(19S)-10-[(E)-cyclooctyloxyiminomethyl]-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 53250764
(19S)-19-ethyl-19-hydroxy-10-[(E)-(phenylhydrazinylidene)methyl]-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 15916826
sodium [(19S)-19-ethyl-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-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-19-yl]oxy-oxido-oxophosphanium
CID 140760115
(19S)-19-ethyl-19-hydroxy-10-[(E)-(4-phenylphenyl)methoxyiminomethyl]-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 11827810
(19S)-10-(cyclooctylmethoxyiminomethyl)-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 57201186
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
7-tert-butylperoxy-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 118888834
(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

Frequently Asked Questions

What is the IUPAC name of (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione?
The IUPAC name of (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione (CID 170408156) is (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione.
What is the SMILES notation for (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione?
The canonical SMILES for (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione is C/C=c1/c(/C=N/OC(C)(C)C)c2c(n/c1=C/C)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.
What is the InChIKey of (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione?
The InChIKey is PPFLTIFBKWIVDW-MTBNGHLXSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-7-14-15(11-26-33-24(4,5)6)16-12-28-20(21(16)27-19(14)8-2)10-18-17(22(28)29)13-32-23(30)25(18,31)9-3/h7-8,10-11,31H,9,12-13H2,1-6H3/b14-7-,19-8+,26-11+.
What are the key properties of (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione?
(13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione has a molecular weight of 451.52 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13E,14Z)-7-ethyl-13,14-di(ethylidene)-7-hydroxy-15-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-5-oxa-1,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,15-tetraene-2,6-dione is sourced from PubChem (CID 170408156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).