(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

C27H27N5O6 — CID 88569994

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1ccccc1c2/C=C/N1CCN(C)CC1
InChIInChI=1S/C27H27N5O6/c1-3-27(35)21-19(15-38-26(27)34)25(33)31-14-18-16(8-9-30-12-10-29(2)11-13-30)17-6-4-5-7-20(17)28-22(18)24(31)23(21)32(36)37/h4-9,35H,3,10-15H2,1-2H3/b9-8+/t27-/m0/s1
InChIKeyMZAYGGNSLCAFQF-FLXGOCGUSA-N
MW517.54 g/mol
LogP2.21
Rot. Bonds4

About (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

(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 (PubChem CID 88569994) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88569994
Molecular FormulaC27H27N5O6
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1ccccc1c2/C=C/N1CCN(C)CC1
InChIInChI=1S/C27H27N5O6/c1-3-27(35)21-19(15-38-26(27)34)25(33)31-14-18-16(8-9-30-12-10-29(2)11-13-30)17-6-4-5-7-20(17)28-22(18)24(31)23(21)32(36)37/h4-9,35H,3,10-15H2,1-2H3/b9-8+/t27-/m0/s1
InChIKeyMZAYGGNSLCAFQF-FLXGOCGUSA-N
XLogP2.21
TPSA131.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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-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
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-[(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
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)-4-[ethyl(methyl)amino]but-1-enyl]-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 171408290
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
(19S)-19-ethyl-10-[(E)-4-(ethylamino)but-1-enyl]-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 171408306
(19S)-19-ethyl-19-hydroxy-10-[(4-methoxyphenyl)iminomethyl]-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 10412925
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1c([N+](=O)[O-])c1n(c2=O)Cc2c-1nc1ccccc1c2/C=C/N1CCN(C)CC1.
What is the InChIKey of (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?
The InChIKey is MZAYGGNSLCAFQF-FLXGOCGUSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-3-27(35)21-19(15-38-26(27)34)25(33)31-14-18-16(8-9-30-12-10-29(2)11-13-30)17-6-4-5-7-20(17)28-22(18)24(31)23(21)32(36)37/h4-9,35H,3,10-15H2,1-2H3/b9-8+/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88569994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).