disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate

C22H15NNa2O12S2 — CID 59054156

IUPACdisodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate
SMILESCOc1cc2c(ccc3c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c4n(C)c23)cc1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H17NO12S2.2Na/c1-23-20-11(5-4-10-6-17(34-36(25,26)27)15(31-2)7-12(10)20)19-21(23)13-8-16(32-3)18(35-37(28,29)30)9-14(13)33-22(19)24;;/h4-9H,1-3H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyIJUYHLXKWISWSG-UHFFFAOYSA-L
MW595.47 g/mol
LogP-3.71
Rot. Bonds6

About disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate

disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate (PubChem CID 59054156) has the molecular formula C22H15NNa2O12S2 and a molecular weight of 595.47 g/mol. Its IUPAC name is disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate.

Molecular Properties

Compound Namedisodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate
PubChem CID59054156
Molecular FormulaC22H15NNa2O12S2
Molecular Weight595.47 g/mol
Exact Mass594.98
IUPAC Namedisodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate
SMILESCOc1cc2c(ccc3c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c4n(C)c23)cc1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H17NO12S2.2Na/c1-23-20-11(5-4-10-6-17(34-36(25,26)27)15(31-2)7-12(10)20)19-21(23)13-8-16(32-3)18(35-37(28,29)30)9-14(13)33-22(19)24;;/h4-9H,1-3H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKeyIJUYHLXKWISWSG-UHFFFAOYSA-L
XLogP-3.71
TPSA186.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 5-3.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate?
The IUPAC name of disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate (CID 59054156) is disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate.
What is the SMILES notation for disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate?
The canonical SMILES for disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate is COc1cc2c(ccc3c4c(=O)oc5cc(OS(=O)(=O)[O-])c(OC)cc5c4n(C)c23)cc1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate?
The InChIKey is IJUYHLXKWISWSG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H17NO12S2.2Na/c1-23-20-11(5-4-10-6-17(34-36(25,26)27)15(31-2)7-12(10)20)19-21(23)13-8-16(32-3)18(35-37(28,29)30)9-14(13)33-22(19)24;;/h4-9H,1-3H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate?
disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate has a molecular weight of 595.47 g/mol, XLogP of -3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(8,16-dimethoxy-12-methyl-3-oxo-7-sulfonatooxy-4-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-17-yl) sulfate is sourced from PubChem (CID 59054156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).