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

C42H56B2N4Na2O14 — CID 175842912

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

disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (PubChem CID 175842912) has the molecular formula C42H56B2N4Na2O14 and a molecular weight of 908.53 g/mol. Its IUPAC name is disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• PubChem CID: 175842912
• Molecular Formula: C42H56B2N4Na2O14
• Molecular Weight: 908.53 g/mol
• Exact Mass: 908.38
• IUPAC Name: disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
• SMILES: CN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@@H]3C[C@H]43)C2)C1.CN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@@H]3C[C@H]43)C2)C1.[Na+].[Na+]
• InChI: InChI=1S/2C21H28BN2O7.2Na/c2*1-23-4-5-30-12(9-23)6-19(25)24-10-13(11-24)31-18-3-2-14-15-7-17(15)22(28,29)8-16(14)20(18)21(26)27;;/h2*2-3,12-13,15,17,28-29H,4-11H2,1H3,(H,26,27);;/q2*-1;2*+1/t2*12-,15-,17-;;/m11../s1
• InChIKey: ZQRRVXMLPZAUKS-OBCAVCRLSA-N
• XLogP: -5.84
• TPSA: 239.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.53
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	6
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((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)?

The IUPAC name of disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) (CID 175842912) is disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid).

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

The canonical SMILES for disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is CN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@@H]3C[C@H]43)C2)C1.CN1CCO[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)C[B-](O)(O)[C@@H]3C[C@H]43)C2)C1.[Na+].[Na+].

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

The InChIKey is ZQRRVXMLPZAUKS-OBCAVCRLSA-N. The full InChI is InChI=1S/2C21H28BN2O7.2Na/c2*1-23-4-5-30-12(9-23)6-19(25)24-10-13(11-24)31-18-3-2-14-15-7-17(15)22(28,29)8-16(14)20(18)21(26)27;;/h2*2-3,12-13,15,17,28-29H,4-11H2,1H3,(H,26,27);;/q2*-1;2*+1/t2*12-,15-,17-;;/m11../s1.

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

disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) has a molecular weight of 908.53 g/mol, XLogP of -5.84, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2S,4R)-5,5-dihydroxy-9-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxy-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid) is sourced from PubChem (CID 175842912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).