disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

C34H44B2N4Na2O14 — CID 169053754

About disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 169053754) has the molecular formula C34H44B2N4Na2O14 and a molecular weight of 800.34 g/mol. Its IUPAC name is disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• PubChem CID: 169053754
• Molecular Formula: C34H44B2N4Na2O14
• Molecular Weight: 800.34 g/mol
• Exact Mass: 800.28
• IUPAC Name: disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• SMILES: O=C(O)c1c(OC2CN(C(=O)C3CCNC3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)C3CCNC3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+]
• InChI: InChI=1S/2C17H22BN2O7.2Na/c2*21-16(11-4-6-19-7-11)20-8-12(9-20)26-13-2-1-10-3-5-18(24,25)27-15(10)14(13)17(22)23;;/h2*1-2,11-12,19,24-25H,3-9H2,(H,22,23);;/q2*-1;2*+1
• InChIKey: YSQCVSNECOLIKL-UHFFFAOYSA-N
• XLogP: -7.11
• TPSA: 257.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.34
LogP ≤ 5	-7.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The IUPAC name of disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 169053754) is disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

What is the SMILES notation for disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The canonical SMILES for disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is O=C(O)c1c(OC2CN(C(=O)C3CCNC3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)C3CCNC3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+].

What is the InChIKey of disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The InChIKey is YSQCVSNECOLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22BN2O7.2Na/c2*21-16(11-4-6-19-7-11)20-8-12(9-20)26-13-2-1-10-3-5-18(24,25)27-15(10)14(13)17(22)23;;/h2*1-2,11-12,19,24-25H,3-9H2,(H,22,23);;/q2*-1;2*+1.

What are the key properties of disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) has a molecular weight of 800.34 g/mol, XLogP of -7.11, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(3,3-dihydroxy-9-[1-(pyrrolidine-3-carbonyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is sourced from PubChem (CID 169053754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).