CID 159950248

C86H110B57N10O22 — CID 159950248

About CID 159950248

CID 159950248 (PubChem CID 159950248) has the molecular formula C86H110B57N10O22 and a molecular weight of 2252.16 g/mol.

Molecular Properties

• Compound Name: CID 159950248
• PubChem CID: 159950248
• Molecular Formula: C86H110B57N10O22
• Molecular Weight: 2252.16 g/mol
• Exact Mass: 2262.31
• IUPAC Name: —
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2OC3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2OC3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C45H59N5O11.C41H51N5O11.B29.B28/c1-5-14-31(39(53)42(55)46-25-34(52)49-37(29-18-10-7-11-19-29)44(57)61-45(2,3)4)47-41(54)38-40-32-26-50(38)43(56)36(28-16-8-6-9-17-28)48-33(51)24-27-15-12-20-30(23-27)58-22-13-21-35(59-32)60-40;1-2-11-28(36(49)39(51)42-22-31(48)45-34(41(53)54)26-15-7-4-8-16-26)43-38(50)35-37-29-23-46(35)40(52)33(25-13-5-3-6-14-25)44-30(47)21-24-12-9-17-27(20-24)55-19-10-18-32(56-29)57-37;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15;1-16(2)23(15)27(24(17(3)4)18(5)6)28(25(19(7)8)20(9)10)26(21(11)12)22(13)14/h7,10-12,15,18-20,23,28,31-32,35-38,40H,5-6,8-9,13-14,16-17,21-22,24-26H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);4,7-9,12,15-17,20,25,28-29,32-35,37H,2-3,5-6,10-11,13-14,18-19,21-23H2,1H3,(H,42,51)(H,43,50)(H,44,47)(H,45,48)(H,53,54);;/t31-,32-,35?,36-,37-,38-,40-;28-,29-,32?,33-,34-,35-,37-;;/m00../s1
• InChIKey: QMZPKZQBYOLCKQ-IJSGOXFKSA-N
• XLogP: -17.05
• TPSA: 426.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.16
LogP ≤ 5	-17.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159950248?

The IUPAC name of CID 159950248 (CID 159950248) is not available.

What is the SMILES notation for CID 159950248?

The canonical SMILES for CID 159950248 is CCC[C@H](NC(=O)[C@@H]1[C@H]2OC3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@H]2OC3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)C(=O)N1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 159950248?

The InChIKey is QMZPKZQBYOLCKQ-IJSGOXFKSA-N. The full InChI is InChI=1S/C45H59N5O11.C41H51N5O11.B29.B28/c1-5-14-31(39(53)42(55)46-25-34(52)49-37(29-18-10-7-11-19-29)44(57)61-45(2,3)4)47-41(54)38-40-32-26-50(38)43(56)36(28-16-8-6-9-17-28)48-33(51)24-27-15-12-20-30(23-27)58-22-13-21-35(59-32)60-40;1-2-11-28(36(49)39(51)42-22-31(48)45-34(41(53)54)26-15-7-4-8-16-26)43-38(50)35-37-29-23-46(35)40(52)33(25-13-5-3-6-14-25)44-30(47)21-24-12-9-17-27(20-24)55-19-10-18-32(56-29)57-37;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15;1-16(2)23(15)27(24(17(3)4)18(5)6)28(25(19(7)8)20(9)10)26(21(11)12)22(13)14/h7,10-12,15,18-20,23,28,31-32,35-38,40H,5-6,8-9,13-14,16-17,21-22,24-26H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52);4,7-9,12,15-17,20,25,28-29,32-35,37H,2-3,5-6,10-11,13-14,18-19,21-23H2,1H3,(H,42,51)(H,43,50)(H,44,47)(H,45,48)(H,53,54);;/t31-,32-,35?,36-,37-,38-,40-;28-,29-,32?,33-,34-,35-,37-;;/m00../s1.

What are the key properties of CID 159950248?

CID 159950248 has a molecular weight of 2252.16 g/mol, XLogP of -17.05, 49 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159950248 is sourced from PubChem (CID 159950248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).