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

C24H23N2NaO6P+ — CID 140760081

IUPACsodium [(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
SMILESCCCCc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)O[P+](=O)[O-].[Na+]
InChIInChI=1S/C24H23N2O6P.Na/c1-3-5-6-14-7-8-19-15(9-14)10-16-12-26-20(21(16)25-19)11-18-17(22(26)27)13-31-23(28)24(18,4-2)32-33(29)30;/h7-11H,3-6,12-13H2,1-2H3;/q;+1/t24-;/m0./s1
InChIKeyZBKZYBLHGJLSOE-JIDHJSLPSA-N
MW489.42 g/mol
LogP0.47
Rot. Bonds6

About 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

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 (PubChem CID 140760081) has the molecular formula C24H23N2NaO6P+ and a molecular weight of 489.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium [(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
PubChem CID140760081
Molecular FormulaC24H23N2NaO6P+
Molecular Weight489.42 g/mol
Exact Mass489.12
IUPAC Namesodium [(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
SMILESCCCCc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)O[P+](=O)[O-].[Na+]
InChIInChI=1S/C24H23N2O6P.Na/c1-3-5-6-14-7-8-19-15(9-14)10-16-12-26-20(21(16)25-19)11-18-17(22(26)27)13-31-23(28)24(18,4-2)32-33(29)30;/h7-11H,3-6,12-13H2,1-2H3;/q;+1/t24-;/m0./s1
InChIKeyZBKZYBLHGJLSOE-JIDHJSLPSA-N
XLogP0.47
TPSA110.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
(19S)-19-ethyl-19-hydroxy-7-nonyl-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 57461918
[(19S)-19-ethyl-7-hydroxy-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] pentanoate
CID 118246578
19-aminooxy-19-ethyl-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 15663441
(19S)-19-aminooxy-19-ethyl-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 70322366
methyl 3-[(19S)-19-ethyl-19-hydroxy-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-7-yl]propanoate
CID 57141141
sodium (19S)-19-ethyl-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-olate
CID 23662404
[(19S)-19-ethyl-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] N,N-dihexylcarbamate
CID 171920627
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-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 56980976
(19-ethyl-7-hydroxy-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) 2-aminopropanoate
CID 123382119
(19-ethyl-7-hydroxy-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) 2-amino-2-[butyl(dimethyl)silyl]acetate
CID 70134864
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-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 155711087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)O[P+](=O)[O-].[Na+].
What is the InChIKey of 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?
The InChIKey is ZBKZYBLHGJLSOE-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H23N2O6P.Na/c1-3-5-6-14-7-8-19-15(9-14)10-16-12-26-20(21(16)25-19)11-18-17(22(26)27)13-31-23(28)24(18,4-2)32-33(29)30;/h7-11H,3-6,12-13H2,1-2H3;/q;+1/t24-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 489.42 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).