CID 161492189

C144H188B4N12O46 — CID 161492189

About CID 161492189

CID 161492189 (PubChem CID 161492189) has the molecular formula C144H188B4N12O46 and a molecular weight of 2866.37 g/mol.

Molecular Properties

• Compound Name: CID 161492189
• PubChem CID: 161492189
• Molecular Formula: C144H188B4N12O46
• Molecular Weight: 2866.37 g/mol
• Exact Mass: 2865.31
• IUPAC Name: —
• SMILES: CC(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.COCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.[B]B([B])[B]
• InChI: InChI=1S/C79H107N7O26.C65H81N5O20.B4/c1-44(36-55(88)53(84-60(91)42-105-35-33-103-13)26-20-21-31-81-59(90)41-104-34-32-102-12)68(94)82-47(4)69(95)85-54(38-58(80)89)70(96)83-52-29-27-49(28-30-52)40-106-74(100)109-64(62(50-22-16-14-17-23-50)86-73(99)112-75(6,7)8)72(98)108-56-39-79(101)67(110-71(97)51-24-18-15-19-25-51)65-77(11,66(93)63(92)61(46(56)3)76(79,9)10)45(2)37-57-78(65,43-107-57)111-48(5)87;1-33(27-35(3)71)54(76)67-37(5)55(77)69-43(29-46(66)73)56(78)68-42-25-23-39(24-26-42)31-84-60(82)87-50(48(40-19-15-13-16-20-40)70-59(81)90-61(7,8)9)58(80)86-44-30-65(83)53(88-57(79)41-21-17-14-18-22-41)51-63(12,52(75)49(74)47(36(44)4)62(65,10)11)34(2)28-45-64(51,32-85-45)89-38(6)72;1-4(2)3/h14-19,22-25,27-30,44-45,47,53-54,56-57,62-65,67,92,101H,20-21,26,31-43H2,1-13H3,(H2,80,89)(H,81,90)(H,82,94)(H,83,96)(H,84,91)(H,85,95)(H,86,99);13-26,33-34,37,43-45,48-51,53,74,83H,27-32H2,1-12H3,(H2,66,73)(H,67,76)(H,68,78)(H,69,77)(H,70,81);/t44-,45-,47+,53-,54+,56-,57?,62-,63+,64+,65-,67?,77+,78-,79+;33-,34-,37+,43+,44-,45?,48-,49+,50+,51-,53?,63+,64-,65+;/m00./s1
• InChIKey: SYKXCSJOYJJWIH-FKAGMEKSSA-N
• XLogP: 8.18
• TPSA: 829.08 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 59
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2866.37
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

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 161492189?

The IUPAC name of CID 161492189 (CID 161492189) is not available.

What is the SMILES notation for CID 161492189?

The canonical SMILES for CID 161492189 is CC(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.COCCOCC(=O)NCCCC[C@H](NC(=O)COCCOC)C(=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)[C@H]4[C@](C)(C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](C)CC2OC[C@]24OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.[B]B([B])[B].

What is the InChIKey of CID 161492189?

The InChIKey is SYKXCSJOYJJWIH-FKAGMEKSSA-N. The full InChI is InChI=1S/C79H107N7O26.C65H81N5O20.B4/c1-44(36-55(88)53(84-60(91)42-105-35-33-103-13)26-20-21-31-81-59(90)41-104-34-32-102-12)68(94)82-47(4)69(95)85-54(38-58(80)89)70(96)83-52-29-27-49(28-30-52)40-106-74(100)109-64(62(50-22-16-14-17-23-50)86-73(99)112-75(6,7)8)72(98)108-56-39-79(101)67(110-71(97)51-24-18-15-19-25-51)65-77(11,66(93)63(92)61(46(56)3)76(79,9)10)45(2)37-57-78(65,43-107-57)111-48(5)87;1-33(27-35(3)71)54(76)67-37(5)55(77)69-43(29-46(66)73)56(78)68-42-25-23-39(24-26-42)31-84-60(82)87-50(48(40-19-15-13-16-20-40)70-59(81)90-61(7,8)9)58(80)86-44-30-65(83)53(88-57(79)41-21-17-14-18-22-41)51-63(12,52(75)49(74)47(36(44)4)62(65,10)11)34(2)28-45-64(51,32-85-45)89-38(6)72;1-4(2)3/h14-19,22-25,27-30,44-45,47,53-54,56-57,62-65,67,92,101H,20-21,26,31-43H2,1-13H3,(H2,80,89)(H,81,90)(H,82,94)(H,83,96)(H,84,91)(H,85,95)(H,86,99);13-26,33-34,37,43-45,48-51,53,74,83H,27-32H2,1-12H3,(H2,66,73)(H,67,76)(H,68,78)(H,69,77)(H,70,81);/t44-,45-,47+,53-,54+,56-,57?,62-,63+,64+,65-,67?,77+,78-,79+;33-,34-,37+,43+,44-,45?,48-,49+,50+,51-,53?,63+,64-,65+;/m00./s1.

What are the key properties of CID 161492189?

CID 161492189 has a molecular weight of 2866.37 g/mol, XLogP of 8.18, 59 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161492189 is sourced from PubChem (CID 161492189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).