CID 158544785

C90H152BClN2NaO22 — CID 158544785

About CID 158544785

CID 158544785 (PubChem CID 158544785) has the molecular formula C90H152BClN2NaO22 and a molecular weight of 1683.45 g/mol.

Molecular Properties

• Compound Name: CID 158544785
• PubChem CID: 158544785
• Molecular Formula: C90H152BClN2NaO22
• Molecular Weight: 1683.45 g/mol
• Exact Mass: 1682.05
• IUPAC Name: —
• SMILES: C.C.CC.CC(=O)OOC(C)=O.CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CCC6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.COCO[C@H](OC)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@H]5[C@H](C)C[C@H]([C@H](OC(C)=O)C(C)(C)O)O[C@@H]5C(=O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.ClNC1CCC1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C40H63NO7.C36H58O9.C4H8ClN.C4H6O4.C2H3BO2.C2H6.2CH4.Na/c1-23-20-26(34(36(5,6)44)46-24(2)42)47-32-31(23)37(7)16-17-40-22-39(40)15-14-29(48-30-21-41(18-19-45-30)25-10-9-11-25)35(3,4)27(39)12-13-28(40)38(37,8)33(32)43;1-20-17-22(29(32(5,6)39)43-21(2)37)44-27-26(20)33(7)15-16-36-18-35(36)14-13-25(45-30(41-10)42-19-40-9)31(3,4)23(35)11-12-24(36)34(33,8)28(27)38;5-6-4-2-1-3-4;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;;/h23,25-32,34,44H,9-22H2,1-8H3;20,22-27,29-30,39H,11-19H2,1-10H3;4,6H,1-3H2;1-2H3;1H3;1-2H3;2*1H4;/q;;;;-1;;;;+1/t23-,26-,27+,28+,29+,30+,31+,32+,34+,37-,38-,39-,40?;20-,22-,23+,24+,25+,26+,27+,29+,30+,33-,34-,35-,36?;;;;;;;/m11......./s1
• InChIKey: JSAQEBGTJPNSSA-LXFDGJMMSA-N
• XLogP: 12.20
• TPSA: 295.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.45
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 158544785?

The IUPAC name of CID 158544785 (CID 158544785) is not available.

What is the SMILES notation for CID 158544785?

The canonical SMILES for CID 158544785 is C.C.CC.CC(=O)OOC(C)=O.CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)C(=O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CCC6)CCO5)CC[C@@]45CC35CC[C@]21C)C(C)(C)O.COCO[C@H](OC)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@H]5[C@H](C)C[C@H]([C@H](OC(C)=O)C(C)(C)O)O[C@@H]5C(=O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.ClNC1CCC1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158544785?

The InChIKey is JSAQEBGTJPNSSA-LXFDGJMMSA-N. The full InChI is InChI=1S/C40H63NO7.C36H58O9.C4H8ClN.C4H6O4.C2H3BO2.C2H6.2CH4.Na/c1-23-20-26(34(36(5,6)44)46-24(2)42)47-32-31(23)37(7)16-17-40-22-39(40)15-14-29(48-30-21-41(18-19-45-30)25-10-9-11-25)35(3,4)27(39)12-13-28(40)38(37,8)33(32)43;1-20-17-22(29(32(5,6)39)43-21(2)37)44-27-26(20)33(7)15-16-36-18-35(36)14-13-25(45-30(41-10)42-19-40-9)31(3,4)23(35)11-12-24(36)34(33,8)28(27)38;5-6-4-2-1-3-4;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;;;/h23,25-32,34,44H,9-22H2,1-8H3;20,22-27,29-30,39H,11-19H2,1-10H3;4,6H,1-3H2;1-2H3;1H3;1-2H3;2*1H4;/q;;;;-1;;;;+1/t23-,26-,27+,28+,29+,30+,31+,32+,34+,37-,38-,39-,40?;20-,22-,23+,24+,25+,26+,27+,29+,30+,33-,34-,35-,36?;;;;;;;/m11......./s1.

What are the key properties of CID 158544785?

CID 158544785 has a molecular weight of 1683.45 g/mol, XLogP of 12.20, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158544785 is sourced from PubChem (CID 158544785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).