sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate

C20H17N2NaO4 — CID 23666833

IUPACsodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4cc5ccccc5nc4CC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C20H18N2O4.Na/c1-9(23)15-17-11-6-7-14-12(8-10-4-2-3-5-13(10)21-14)16(11)18(20(25)26)22(17)19(15)24;/h2-5,8-9,11,15,17,23H,6-7H2,1H3,(H,25,26);/q;+1/p-1/t9-,11+,15-,17-;/m1./s1
InChIKeyDJASJFVYJSSYOP-BOUPIVIISA-M
MW372.36 g/mol
LogP-2.52
Rot. Bonds2

About sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate

sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate (PubChem CID 23666833) has the molecular formula C20H17N2NaO4 and a molecular weight of 372.36 g/mol. Its IUPAC name is sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate.

Molecular Properties

Compound Namesodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
PubChem CID23666833
Molecular FormulaC20H17N2NaO4
Molecular Weight372.36 g/mol
Exact Mass372.11
IUPAC Namesodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4cc5ccccc5nc4CC[C@@H]3[C@H]12.[Na+]
InChIInChI=1S/C20H18N2O4.Na/c1-9(23)15-17-11-6-7-14-12(8-10-4-2-3-5-13(10)21-14)16(11)18(20(25)26)22(17)19(15)24;/h2-5,8-9,11,15,17,23H,6-7H2,1H3,(H,25,26);/q;+1/p-1/t9-,11+,15-,17-;/m1./s1
InChIKeyDJASJFVYJSSYOP-BOUPIVIISA-M
XLogP-2.52
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-2.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate 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

prop-2-enyl (6S,7R,8R)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate
CID 101057887
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
potassium (1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-9-oxa-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 23674398
sodium (4R,5S,6S)-3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660185
(5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175683528
sodium 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(1,3-thiazol-2-ylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 74968072
sodium (1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[(3-methylsulfanylphenyl)carbamoylamino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67807170
sodium (4R,5S,6S)-3-[2-(3-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139746858
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(9-oxofluoren-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23685174
sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23697161
sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23680674
sodium (1S,5S,8aS,8bR)-5-(2-chloroethylcarbamoylamino)-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67810394

Frequently Asked Questions

What is the IUPAC name of sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The IUPAC name of sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate (CID 23666833) is sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate.
What is the SMILES notation for sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The canonical SMILES for sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4cc5ccccc5nc4CC[C@@H]3[C@H]12.[Na+].
What is the InChIKey of sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
The InChIKey is DJASJFVYJSSYOP-BOUPIVIISA-M. The full InChI is InChI=1S/C20H18N2O4.Na/c1-9(23)15-17-11-6-7-14-12(8-10-4-2-3-5-13(10)21-14)16(11)18(20(25)26)22(17)19(15)24;/h2-5,8-9,11,15,17,23H,6-7H2,1H3,(H,25,26);/q;+1/p-1/t9-,11+,15-,17-;/m1./s1.
What are the key properties of sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate?
sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate has a molecular weight of 372.36 g/mol, XLogP of -2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S,7R,8S)-6-[(1R)-1-hydroxyethyl]-5-oxo-4,12-diazapentacyclo[9.8.0.02,8.04,7.013,18]nonadeca-1(19),2,11,13,15,17-hexaene-3-carboxylate is sourced from PubChem (CID 23666833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).