(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C40H26ClN3O13S2 — CID 102513119

About (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 102513119) has the molecular formula C40H26ClN3O13S2 and a molecular weight of 856.24 g/mol. Its IUPAC name is (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 102513119
• Molecular Formula: C40H26ClN3O13S2
• Molecular Weight: 856.24 g/mol
• Exact Mass: 855.06
• IUPAC Name: (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)CS[C@H]12
• InChI: InChI=1S/C40H26ClN3O13S2/c41-26-8-16-7-25(40(55)57-28(16)12-27(26)47)35(49)42-13-31(48)43-33-36(50)44-34(39(53)54)17(15-59-37(33)44)14-58-20-3-6-21(24(11-20)38(51)52)32-22-4-1-18(45)9-29(22)56-30-10-19(46)2-5-23(30)32/h1-12,33,37,45,47H,13-15H2,(H,42,49)(H,43,48)(H,51,52)(H,53,54)/t33?,37-/m1/s1
• InChIKey: PPKNYFHOGOVCAM-QLHACJPQSA-N
• XLogP: 4.69
• TPSA: 253.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.24
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 102513119) is (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CNC(=O)c1cc2cc(Cl)c(O)cc2oc1=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)CS[C@H]12.

What is the InChIKey of (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PPKNYFHOGOVCAM-QLHACJPQSA-N. The full InChI is InChI=1S/C40H26ClN3O13S2/c41-26-8-16-7-25(40(55)57-28(16)12-27(26)47)35(49)42-13-31(48)43-33-36(50)44-34(39(53)54)17(15-59-37(33)44)14-58-20-3-6-21(24(11-20)38(51)52)32-22-4-1-18(45)9-29(22)56-30-10-19(46)2-5-23(30)32/h1-12,33,37,45,47H,13-15H2,(H,42,49)(H,43,48)(H,51,52)(H,53,54)/t33?,37-/m1/s1.

What are the key properties of (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 856.24 g/mol, XLogP of 4.69, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 102513119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).