disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)

C34H44B2N4Na2O16 — CID 175784873

About disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)

disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (PubChem CID 175784873) has the molecular formula C34H44B2N4Na2O16 and a molecular weight of 832.34 g/mol. Its IUPAC name is disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• PubChem CID: 175784873
• Molecular Formula: C34H44B2N4Na2O16
• Molecular Weight: 832.34 g/mol
• Exact Mass: 832.27
• IUPAC Name: disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• SMILES: C[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.C[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.[Na+].[Na+]
• InChI: InChI=1S/2C17H22BN2O8.2Na/c2*1-17(19,7-21)16(24)20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(22)23;;/h2*2-3,8,10-11,21,25-26H,4-7,19H2,1H3,(H,22,23);;/q2*-1;2*+1/t2*10-,11-,17+;;/m00../s1
• InChIKey: HMSFLVOHZVQOJL-GFAYBSRJSA-N
• XLogP: -8.28
• TPSA: 325.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.34
LogP ≤ 5	-8.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The IUPAC name of disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (CID 175784873) is disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

What is the SMILES notation for disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The canonical SMILES for disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is C[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.C[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.[Na+].[Na+].

What is the InChIKey of disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The InChIKey is HMSFLVOHZVQOJL-GFAYBSRJSA-N. The full InChI is InChI=1S/2C17H22BN2O8.2Na/c2*1-17(19,7-21)16(24)20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(22)23;;/h2*2-3,8,10-11,21,25-26H,4-7,19H2,1H3,(H,22,23);;/q2*-1;2*+1/t2*10-,11-,17+;;/m00../s1.

What are the key properties of disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) has a molecular weight of 832.34 g/mol, XLogP of -8.28, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is sourced from PubChem (CID 175784873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).