CID 158241912

C108H168B6Cl4N10O22 — CID 158241912

About CID 158241912

CID 158241912 (PubChem CID 158241912) has the molecular formula C108H168B6Cl4N10O22 and a molecular weight of 2165.26 g/mol.

Molecular Properties

• Compound Name: CID 158241912
• PubChem CID: 158241912
• Molecular Formula: C108H168B6Cl4N10O22
• Molecular Weight: 2165.26 g/mol
• Exact Mass: 2163.16
• IUPAC Name: —
• SMILES: C.C.C.C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC(C)C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.CC(C)C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.COc1ccc2nc(Cl)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]3CC(C)C)nc2c1.COc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OC(C)(C)C)[C@@H]3CC(C)C)nc2c1.Cl.[B]B([B])B([B])[B]
• InChI: InChI=1S/C38H54ClN3O7.C27H38ClN3O6.C22H30ClN3O4.C18H33NO5.3CH4.B6.ClH/c1-11-12-13-14-23-18-29(23)47-31(43)20-26(37(4,5)6)35(44)42-21-30(25(17-22(2)3)32(42)36(45)49-38(7,8)9)48-34-33(39)40-27-16-15-24(46-10)19-28(27)41-34;1-15(2)12-17-20(35-23-22(28)29-18-11-10-16(34-9)13-19(18)30-23)14-31(25(33)37-27(6,7)8)21(17)24(32)36-26(3,4)5;1-12(2)9-14-17(11-24-18(14)21(27)30-22(3,4)5)29-20-19(23)25-15-8-7-13(28-6)10-16(15)26-20;1-11(2)9-12-13(20)10-19(16(22)24-18(6,7)8)14(12)15(21)23-17(3,4)5;;;;1-5(2)6(3)4;/h11,15-16,19,22-23,25-26,29-30,32H,1,12-14,17-18,20-21H2,2-10H3;10-11,13,15,17,20-21H,12,14H2,1-9H3;7-8,10,12,14,17-18,24H,9,11H2,1-6H3;11-14,20H,9-10H2,1-8H3;3*1H4;;1H/t23-,25-,26-,29-,30+,32+;17-,20+,21+;14-,17+,18+;12-,13+,14+;;;;;/m1111...../s1
• InChIKey: YUKJGYDMWNKPIF-OZUVVTKKSA-N
• XLogP: 20.29
• TPSA: 375.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.26
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158241912?

The IUPAC name of CID 158241912 (CID 158241912) is not available.

What is the SMILES notation for CID 158241912?

The canonical SMILES for CID 158241912 is C.C.C.C=CCCC[C@@H]1C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC(C)C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.CC(C)C[C@H]1[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.COc1ccc2nc(Cl)c(O[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC(C)(C)C)[C@@H]3CC(C)C)nc2c1.COc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OC(C)(C)C)[C@@H]3CC(C)C)nc2c1.Cl.[B]B([B])B([B])[B].

What is the InChIKey of CID 158241912?

The InChIKey is YUKJGYDMWNKPIF-OZUVVTKKSA-N. The full InChI is InChI=1S/C38H54ClN3O7.C27H38ClN3O6.C22H30ClN3O4.C18H33NO5.3CH4.B6.ClH/c1-11-12-13-14-23-18-29(23)47-31(43)20-26(37(4,5)6)35(44)42-21-30(25(17-22(2)3)32(42)36(45)49-38(7,8)9)48-34-33(39)40-27-16-15-24(46-10)19-28(27)41-34;1-15(2)12-17-20(35-23-22(28)29-18-11-10-16(34-9)13-19(18)30-23)14-31(25(33)37-27(6,7)8)21(17)24(32)36-26(3,4)5;1-12(2)9-14-17(11-24-18(14)21(27)30-22(3,4)5)29-20-19(23)25-15-8-7-13(28-6)10-16(15)26-20;1-11(2)9-12-13(20)10-19(16(22)24-18(6,7)8)14(12)15(21)23-17(3,4)5;;;;1-5(2)6(3)4;/h11,15-16,19,22-23,25-26,29-30,32H,1,12-14,17-18,20-21H2,2-10H3;10-11,13,15,17,20-21H,12,14H2,1-9H3;7-8,10,12,14,17-18,24H,9,11H2,1-6H3;11-14,20H,9-10H2,1-8H3;3*1H4;;1H/t23-,25-,26-,29-,30+,32+;17-,20+,21+;14-,17+,18+;12-,13+,14+;;;;;/m1111...../s1.

What are the key properties of CID 158241912?

CID 158241912 has a molecular weight of 2165.26 g/mol, XLogP of 20.29, 30 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158241912 is sourced from PubChem (CID 158241912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).