CID 163697229

C233H323N29O69 — CID 163697229

About CID 163697229

CID 163697229 (PubChem CID 163697229) has the molecular formula C233H323N29O69 and a molecular weight of 4634.28 g/mol.

Molecular Properties

• Compound Name: CID 163697229
• PubChem CID: 163697229
• Molecular Formula: C233H323N29O69
• Molecular Weight: 4634.28 g/mol
• Exact Mass: 4631.27
• IUPAC Name: —
• SMILES: CC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(OC(C)=O)[C@]2(C)C12OCCO2.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C1(OCCO1)C1=C(OC(C)=O)[C@@]3(OC(C)=O)[C@@H](C[C@@H]1C2)[C@H](N(C)C)C(OC(C)=O)=C(C(=O)NC(C)=O)C31OCCO1
• InChI: InChI=1S/C42H57N5O14.C42H57N5O13.C40H55N5O12.C38H53N5O11.C36H51N5O10.C35H50N4O9/c1-21(48)44-38(53)33-36(59-22(2)49)34(47(10)11)27-18-25-17-26-29(46(8)9)19-28(45-30(52)20-43-39(5,6)7)35(54-12)32(26)41(55-13-14-56-41)31(25)37(60-23(3)50)40(27,61-24(4)51)42(33)57-15-16-58-42;1-21(48)44-38(53)33-36(59-23(3)50)34(47(11)12)27-18-25-17-26-29(46(9)10)19-28(45-30(52)20-43-39(5,6)7)35(58-22(2)49)32(26)41(54-13-14-55-41)31(25)37(60-24(4)51)40(27,8)42(33)56-15-16-57-42;1-20(46)42-36(51)31-34(57-22(3)48)32(45(10)11)25-17-23-16-24-27(44(8)9)18-26(43-28(49)19-41-37(4,5)6)33(56-21(2)47)30(24)39(52-12-13-53-39)29(23)35(50)38(25,7)40(31)54-14-15-55-40;1-19(44)40-34(49)29-31(47)30(43(9)10)23-16-21-15-22-25(42(7)8)17-24(41-26(46)18-39-35(3,4)5)32(54-20(2)45)28(22)37(50-11-12-51-37)27(21)33(48)36(23,6)38(29)52-13-14-53-38;1-18(42)38-32(47)27-30(45)28(41(8)9)21-15-19-14-20-23(40(6)7)16-22(39-24(43)17-37-33(2,3)4)29(44)26(20)35(48-10-11-49-35)25(19)31(46)34(21,5)36(27)50-12-13-51-36;1-18(40)25-30(43)28(39(8)9)21-15-19-14-20-23(38(6)7)16-22(37-24(41)17-36-32(2,3)4)29(42)27(20)34(45-10-11-46-34)26(19)31(44)33(21,5)35(25)47-12-13-48-35/h19,25,27,34,43H,13-18,20H2,1-12H3,(H,45,52)(H,44,48,53);19,25,27,34,43H,13-18,20H2,1-12H3,(H,45,52)(H,44,48,53);18,23,25,32,41,50H,12-17,19H2,1-11H3,(H,43,49)(H,42,46,51);17,21,23,30,39,47-48H,11-16,18H2,1-10H3,(H,41,46)(H,40,44,49);16,19,21,28,37,44-46H,10-15,17H2,1-9H3,(H,39,43)(H,38,42,47);16,19,21,28,36,42-44H,10-15,17H2,1-9H3,(H,37,41)/t25-,27-,34-,40-;25-,27-,34-,40+;23-,25-,32-,38+;21-,23-,30-,36+;19-,21-,28-,34+;19-,21-,28-,33+/m000000/s1
• InChIKey: JXYCLZVPAZYTRH-NFUXJLHKSA-N
• XLogP: 14.15
• TPSA: 1183.10 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 87
• Rotatable Bonds: 46
• Heavy Atoms: 331
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4634.28
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	87

Frequently Asked Questions

What is the IUPAC name of CID 163697229?

The IUPAC name of CID 163697229 (CID 163697229) is not available.

What is the SMILES notation for CID 163697229?

The canonical SMILES for CID 163697229 is CC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(O)[C@]2(C)C12OCCO2.CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(OC(C)=O)c4C4(OCCO4)C3=C(OC(C)=O)[C@]2(C)C12OCCO2.COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C1(OCCO1)C1=C(OC(C)=O)[C@@]3(OC(C)=O)[C@@H](C[C@@H]1C2)[C@H](N(C)C)C(OC(C)=O)=C(C(=O)NC(C)=O)C31OCCO1.

What is the InChIKey of CID 163697229?

The InChIKey is JXYCLZVPAZYTRH-NFUXJLHKSA-N. The full InChI is InChI=1S/C42H57N5O14.C42H57N5O13.C40H55N5O12.C38H53N5O11.C36H51N5O10.C35H50N4O9/c1-21(48)44-38(53)33-36(59-22(2)49)34(47(10)11)27-18-25-17-26-29(46(8)9)19-28(45-30(52)20-43-39(5,6)7)35(54-12)32(26)41(55-13-14-56-41)31(25)37(60-23(3)50)40(27,61-24(4)51)42(33)57-15-16-58-42;1-21(48)44-38(53)33-36(59-23(3)50)34(47(11)12)27-18-25-17-26-29(46(9)10)19-28(45-30(52)20-43-39(5,6)7)35(58-22(2)49)32(26)41(54-13-14-55-41)31(25)37(60-24(4)51)40(27,8)42(33)56-15-16-57-42;1-20(46)42-36(51)31-34(57-22(3)48)32(45(10)11)25-17-23-16-24-27(44(8)9)18-26(43-28(49)19-41-37(4,5)6)33(56-21(2)47)30(24)39(52-12-13-53-39)29(23)35(50)38(25,7)40(31)54-14-15-55-40;1-19(44)40-34(49)29-31(47)30(43(9)10)23-16-21-15-22-25(42(7)8)17-24(41-26(46)18-39-35(3,4)5)32(54-20(2)45)28(22)37(50-11-12-51-37)27(21)33(48)36(23,6)38(29)52-13-14-53-38;1-18(42)38-32(47)27-30(45)28(41(8)9)21-15-19-14-20-23(40(6)7)16-22(39-24(43)17-37-33(2,3)4)29(44)26(20)35(48-10-11-49-35)25(19)31(46)34(21,5)36(27)50-12-13-51-36;1-18(40)25-30(43)28(39(8)9)21-15-19-14-20-23(38(6)7)16-22(37-24(41)17-36-32(2,3)4)29(42)27(20)34(45-10-11-46-34)26(19)31(44)33(21,5)35(25)47-12-13-48-35/h19,25,27,34,43H,13-18,20H2,1-12H3,(H,45,52)(H,44,48,53);19,25,27,34,43H,13-18,20H2,1-12H3,(H,45,52)(H,44,48,53);18,23,25,32,41,50H,12-17,19H2,1-11H3,(H,43,49)(H,42,46,51);17,21,23,30,39,47-48H,11-16,18H2,1-10H3,(H,41,46)(H,40,44,49);16,19,21,28,37,44-46H,10-15,17H2,1-9H3,(H,39,43)(H,38,42,47);16,19,21,28,36,42-44H,10-15,17H2,1-9H3,(H,37,41)/t25-,27-,34-,40-;25-,27-,34-,40+;23-,25-,32-,38+;21-,23-,30-,36+;19-,21-,28-,34+;19-,21-,28-,33+/m000000/s1.

What are the key properties of CID 163697229?

CID 163697229 has a molecular weight of 4634.28 g/mol, XLogP of 14.15, 46 rotatable bonds, 26 hydrogen bond donors, and 87 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163697229 is sourced from PubChem (CID 163697229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).