CID 158534539

C116H109BF12N6NaO32 — CID 158534539

About CID 158534539

CID 158534539 (PubChem CID 158534539) has the molecular formula C116H109BF12N6NaO32 and a molecular weight of 2360.94 g/mol.

Molecular Properties

• Compound Name: CID 158534539
• PubChem CID: 158534539
• Molecular Formula: C116H109BF12N6NaO32
• Molecular Weight: 2360.94 g/mol
• Exact Mass: 2359.69
• IUPAC Name: —
• SMILES: C1COCCN1.CC(=O)OOC(C)=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.O.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C29H27F3N2O6.C26H22F3NO6.C26H20F3NO6.C25H20F3NO6.C4H9NO.C4H6O4.C2H3BO2.Na.H2O/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32;2*1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3;3-13,19-20,22,31,33H,1-2H3;3-13,19-20,33H,1-2H3;2-12,18-19,21,30,33H,1H3,(H,31,32);5H,1-4H2;1-2H3;1H3;;1H2/q;;;;;;-1;+1;/t22-,23-,25-,27+,28+;19-,20-,22-,24+,25+;19-,20-,24+,25+;18-,19-,21-,23+,24+;;;;;/m1111...../s1
• InChIKey: JJPZLZNHVKYKQJ-XVVNHTEYSA-N
• XLogP: 9.38
• TPSA: 535.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.94
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158534539?

The IUPAC name of CID 158534539 (CID 158534539) is not available.

What is the SMILES notation for CID 158534539?

The canonical SMILES for CID 158534539 is C1COCCN1.CC(=O)OOC(C)=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.O.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158534539?

The InChIKey is JJPZLZNHVKYKQJ-XVVNHTEYSA-N. The full InChI is InChI=1S/C29H27F3N2O6.C26H22F3NO6.C26H20F3NO6.C25H20F3NO6.C4H9NO.C4H6O4.C2H3BO2.Na.H2O/c1-38-20-15-33-16-21-24(20)27(37)25(35)22(26(36)34-11-13-39-14-12-34)23(17-5-3-2-4-6-17)28(27,40-21)18-7-9-19(10-8-18)29(30,31)32;2*1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-16-11-29-12-17-20(16)23(33)21(30)18(22(31)32)19(13-5-3-2-4-6-13)24(23,35-17)14-7-9-15(10-8-14)25(26,27)28;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h2-10,15-16,22-23,25,35,37H,11-14H2,1H3;3-13,19-20,22,31,33H,1-2H3;3-13,19-20,33H,1-2H3;2-12,18-19,21,30,33H,1H3,(H,31,32);5H,1-4H2;1-2H3;1H3;;1H2/q;;;;;;-1;+1;/t22-,23-,25-,27+,28+;19-,20-,22-,24+,25+;19-,20-,24+,25+;18-,19-,21-,23+,24+;;;;;/m1111...../s1.

What are the key properties of CID 158534539?

CID 158534539 has a molecular weight of 2360.94 g/mol, XLogP of 9.38, 16 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158534539 is sourced from PubChem (CID 158534539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).