CID 163922518

C205H303BBrN7NaO62 — CID 163922518

About CID 163922518

CID 163922518 (PubChem CID 163922518) has the molecular formula C205H303BBrN7NaO62 and a molecular weight of 3971.37 g/mol.

Molecular Properties

• Compound Name: CID 163922518
• PubChem CID: 163922518
• Molecular Formula: C205H303BBrN7NaO62
• Molecular Weight: 3971.37 g/mol
• Exact Mass: 3967.99
• IUPAC Name: —
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5.OCCCOCCOCCOCCOCCOCCOCCBr.[B].[H-].[Na+]
• InChI: InChI=1S/3C34H53NO11.2C23H31NO6.C23H29NO6.C19H21NO4.C15H31BrO7.B.Na.H/c3*1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2;3*1-2-9-24-10-8-22-19-15-4-5-17(29-14-28-12-3-11-25)20(19)30-21(22)16(26)6-7-23(22,27)18(24)13-15;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;16-2-5-19-7-9-21-11-13-23-15-14-22-12-10-20-8-6-18-4-1-3-17;;;/h3*3-5,28-29,32,36-37H,1,6-25H2,2H3;2*2,4-5,16,18,21,25-27H,1,3,6-14H2;2,4-5,18,21,25,27H,1,3,6-14H2;2-4,14,17,21,23H,1,5-10H2;17H,1-15H2;;;/q;;;;;;;;;+1;-1/t2*28-,29+,32-,33-,34+;28-,29-,32+,33+,34-;2*16-,18-,21+,22+,23-;18-,21+,22+,23-;14-,17+,18+,19-;;;;/m0011111..../s1
• InChIKey: YQSKRJSIYUISNW-HMIVGCAZSA-N
• XLogP: 8.07
• TPSA: 797.62 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 69
• Rotatable Bonds: 118
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3971.37
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of CID 163922518?

The IUPAC name of CID 163922518 (CID 163922518) is not available.

What is the SMILES notation for CID 163922518?

The canonical SMILES for CID 163922518 is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5.C=CCN1CC[C@]23c4c5ccc(OCOCCCO)c4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5.OCCCOCCOCCOCCOCCOCCOCCBr.[B].[H-].[Na+].

What is the InChIKey of CID 163922518?

The InChIKey is YQSKRJSIYUISNW-HMIVGCAZSA-N. The full InChI is InChI=1S/3C34H53NO11.2C23H31NO6.C23H29NO6.C19H21NO4.C15H31BrO7.B.Na.H/c3*1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2;3*1-2-9-24-10-8-22-19-15-4-5-17(29-14-28-12-3-11-25)20(19)30-21(22)16(26)6-7-23(22,27)18(24)13-15;1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;16-2-5-19-7-9-21-11-13-23-15-14-22-12-10-20-8-6-18-4-1-3-17;;;/h3*3-5,28-29,32,36-37H,1,6-25H2,2H3;2*2,4-5,16,18,21,25-27H,1,3,6-14H2;2,4-5,18,21,25,27H,1,3,6-14H2;2-4,14,17,21,23H,1,5-10H2;17H,1-15H2;;;/q;;;;;;;;;+1;-1/t2*28-,29+,32-,33-,34+;28-,29-,32+,33+,34-;2*16-,18-,21+,22+,23-;18-,21+,22+,23-;14-,17+,18+,19-;;;;/m0011111..../s1.

What are the key properties of CID 163922518?

CID 163922518 has a molecular weight of 3971.37 g/mol, XLogP of 8.07, 118 rotatable bonds, 17 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163922518 is sourced from PubChem (CID 163922518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).