disodium bis((2R,4S)-9-[1-(2-aminoethyl)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)

C30H40B2N4Na2O12 — CID 164945237

About disodium bis((2R,4S)-9-[1-(2-aminoethyl)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-(2-aminoethyl)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 164945237) has the molecular formula C30H40B2N4Na2O12 and a molecular weight of 716.27 g/mol. Its IUPAC name is disodium bis((2R,4S)-9-[1-(2-aminoethyl)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-(2-aminoethyl)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: 164945237
• Molecular Formula: C30H40B2N4Na2O12
• Molecular Weight: 716.27 g/mol
• Exact Mass: 716.26
• IUPAC Name: disodium bis((2R,4S)-9-[1-(2-aminoethyl)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: NCCN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.NCCN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.[Na+].[Na+]
• InChI: InChI=1S/2C15H20BN2O6.2Na/c2*17-3-4-18-6-8(7-18)23-12-2-1-9-10-5-11(10)16(21,22)24-14(9)13(12)15(19)20;;/h2*1-2,8,10-11,21-22H,3-7,17H2,(H,19,20);;/q2*-1;2*+1/t2*10-,11-;;/m00../s1
• InChIKey: XVIHICUQZOJLOV-LSTWXSTQSA-N
• XLogP: -6.83
• TPSA: 250.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.27
LogP ≤ 5	-6.83
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((2R,4S)-9-[1-(2-aminoethyl)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-(2-aminoethyl)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 164945237) is disodium bis((2R,4S)-9-[1-(2-aminoethyl)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-(2-aminoethyl)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-(2-aminoethyl)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 NCCN1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)[C@H]2C[C@@H]32)C1.NCCN1CC(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-(2-aminoethyl)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 XVIHICUQZOJLOV-LSTWXSTQSA-N. The full InChI is InChI=1S/2C15H20BN2O6.2Na/c2*17-3-4-18-6-8(7-18)23-12-2-1-9-10-5-11(10)16(21,22)24-14(9)13(12)15(19)20;;/h2*1-2,8,10-11,21-22H,3-7,17H2,(H,19,20);;/q2*-1;2*+1/t2*10-,11-;;/m00../s1.

What are the key properties of disodium bis((2R,4S)-9-[1-(2-aminoethyl)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-(2-aminoethyl)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 716.27 g/mol, XLogP of -6.83, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2R,4S)-9-[1-(2-aminoethyl)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 164945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).