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

C25H24N3NaO7P+ — CID 140760115

IUPACsodium [(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
SMILESCC[C@@]1(O[P+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C.[Na+]
InChIInChI=1S/C25H24N3O7P.Na/c1-5-25(35-36(31)32)18-10-20-21-16(12-28(20)22(29)17(18)13-33-23(25)30)15(11-26-34-24(2,3)4)14-8-6-7-9-19(14)27-21;/h6-11H,5,12-13H2,1-4H3;/q;+1/b26-11+;/t25-;/m0./s1
InChIKeyYMRVLKJBMZTMDP-LVRRJZNBSA-N
MW532.45 g/mol
LogP0.27
Rot. Bonds5

About 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

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 (PubChem CID 140760115) has the molecular formula C25H24N3NaO7P+ and a molecular weight of 532.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium [(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
PubChem CID140760115
Molecular FormulaC25H24N3NaO7P+
Molecular Weight532.45 g/mol
Exact Mass532.12
IUPAC Namesodium [(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
SMILESCC[C@@]1(O[P+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C.[Na+]
InChIInChI=1S/C25H24N3O7P.Na/c1-5-25(35-36(31)32)18-10-20-21-16(12-28(20)22(29)17(18)13-33-23(25)30)15(11-26-34-24(2,3)4)14-8-6-7-9-19(14)27-21;/h6-11H,5,12-13H2,1-4H3;/q;+1/b26-11+;/t25-;/m0./s1
InChIKeyYMRVLKJBMZTMDP-LVRRJZNBSA-N
XLogP0.27
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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)-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)-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)-(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)-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)-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
(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
[(19R)-10,19-diethyl-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] acetate
CID 167261096
(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
[(19S)-19-ethyl-14,18-dioxo-7-propyl-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-19-yl]oxy-oxido-oxophosphanium
CID 140760096
sodium [(19S)-7-butyl-19-ethyl-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-19-yl]oxy-oxido-oxophosphanium
CID 140760081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O[P+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C.[Na+].
What is the InChIKey of 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?
The InChIKey is YMRVLKJBMZTMDP-LVRRJZNBSA-N. The full InChI is InChI=1S/C25H24N3O7P.Na/c1-5-25(35-36(31)32)18-10-20-21-16(12-28(20)22(29)17(18)13-33-23(25)30)15(11-26-34-24(2,3)4)14-8-6-7-9-19(14)27-21;/h6-11H,5,12-13H2,1-4H3;/q;+1/b26-11+;/t25-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 532.45 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140760115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).