CID 161309629

C206H319F5N29O48S8Sn — CID 161309629

About CID 161309629

CID 161309629 (PubChem CID 161309629) has the molecular formula C206H319F5N29O48S8Sn and a molecular weight of 4440.21 g/mol.

Molecular Properties

• Compound Name: CID 161309629
• PubChem CID: 161309629
• Molecular Formula: C206H319F5N29O48S8Sn
• Molecular Weight: 4440.21 g/mol
• Exact Mass: 4438.01
• IUPAC Name: —
• SMILES: C1CCOC1.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C.CN1CCCCC1C(=O)O.CN1CCCCC1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C[C@@H](Cc1ccc(O)cc1)C[C@H](C)C(=O)O.C[Sn](C)C.O.O=C(OCCSSc1ncccc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H51N3O8S.2C31H51N3O6S.C23H37N5O5S.C18H29N5O3S.C17H27N5O4S.C14H11N3O7S2.C13H12F5NO2.C13H18O3.C7H13NO2.C4H8O.3CH3.H2O.Sn/c1-9-13-29(38)42-19-35(31(39)23(21(5)10-2)16-27(37)25-14-11-12-15-34(25)7)26(20(3)4)17-28(43-22(6)36)30-33-24(18-44-30)32(40)41-8;2*1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7;1-8-10-19(29)33-13-28(22(30)20(26-27-24)15(5)9-2)18(14(3)4)11-16(6)21-25-17(12-34-21)23(31)32-7;1-7-11(4)15(22-23-19)16(24)20-13(10(2)3)8-12(5)17-21-14(9-27-17)18(25)26-6;1-6-10(4)14(21-22-18)15(24)19-11(9(2)3)7-13(23)16-20-12(8-27-16)17(25)26-5;18-14(24-11-5-3-10(4-6-11)16(19)20)23-8-9-25-26-13-12(17(21)22)2-1-7-15-13;1-19-5-3-2-4-6(19)13(20)21-12-10(17)8(15)7(14)9(16)11(12)18;1-9(7-10(2)13(15)16)8-11-3-5-12(14)6-4-11;1-8-5-3-2-4-6(8)7(9)10;1-2-4-5-3-1;;;;;/h18,20-21,23,25-26,28H,9-17,19H2,1-8H3;2*18,20-23,25-26H,9-17,19H2,1-8H3;12,14-16,18,20H,8-11,13H2,1-7H3;9-13,15H,7-8H2,1-6H3,(H,20,24);8-11,13-14,23H,6-7H2,1-5H3,(H,19,24);1-7H,8-9H2;6H,2-5H2,1H3;3-6,9-10,14H,7-8H2,1-2H3,(H,15,16);6H,2-5H2,1H3,(H,9,10);1-4H2;3*1H3;1H2;/t21-,23-,25?,26+,28+;2*21-,22+,23-,25?,26+;15-,16+,18+,20-;11-,12+,13+,15-;10-,11+,13+,14-;;;9-,10+;;;;;;;/m000000..1......./s1
• InChIKey: MALBDQXARPPHBY-POGOYHTGSA-N
• XLogP: 40.57
• TPSA: 1036.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 68
• Rotatable Bonds: 99
• Heavy Atoms: 297
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4440.21
LogP ≤ 5	40.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	68

Frequently Asked Questions

What is the IUPAC name of CID 161309629?

The IUPAC name of CID 161309629 (CID 161309629) is not available.

What is the SMILES notation for CID 161309629?

The canonical SMILES for CID 161309629 is C1CCOC1.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)OC)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](N=[N+]=[N-])[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.CC[C@H](C)[C@H](N=[N+]=[N-])C(=O)N[C@H](C[C@@H](O)c1nc(C(=O)OC)cs1)C(C)C.CN1CCCCC1C(=O)O.CN1CCCCC1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C[C@@H](Cc1ccc(O)cc1)C[C@H](C)C(=O)O.C[Sn](C)C.O.O=C(OCCSSc1ncccc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of CID 161309629?

The InChIKey is MALBDQXARPPHBY-POGOYHTGSA-N. The full InChI is InChI=1S/C32H51N3O8S.2C31H51N3O6S.C23H37N5O5S.C18H29N5O3S.C17H27N5O4S.C14H11N3O7S2.C13H12F5NO2.C13H18O3.C7H13NO2.C4H8O.3CH3.H2O.Sn/c1-9-13-29(38)42-19-35(31(39)23(21(5)10-2)16-27(37)25-14-11-12-15-34(25)7)26(20(3)4)17-28(43-22(6)36)30-33-24(18-44-30)32(40)41-8;2*1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7;1-8-10-19(29)33-13-28(22(30)20(26-27-24)15(5)9-2)18(14(3)4)11-16(6)21-25-17(12-34-21)23(31)32-7;1-7-11(4)15(22-23-19)16(24)20-13(10(2)3)8-12(5)17-21-14(9-27-17)18(25)26-6;1-6-10(4)14(21-22-18)15(24)19-11(9(2)3)7-13(23)16-20-12(8-27-16)17(25)26-5;18-14(24-11-5-3-10(4-6-11)16(19)20)23-8-9-25-26-13-12(17(21)22)2-1-7-15-13;1-19-5-3-2-4-6(19)13(20)21-12-10(17)8(15)7(14)9(16)11(12)18;1-9(7-10(2)13(15)16)8-11-3-5-12(14)6-4-11;1-8-5-3-2-4-6(8)7(9)10;1-2-4-5-3-1;;;;;/h18,20-21,23,25-26,28H,9-17,19H2,1-8H3;2*18,20-23,25-26H,9-17,19H2,1-8H3;12,14-16,18,20H,8-11,13H2,1-7H3;9-13,15H,7-8H2,1-6H3,(H,20,24);8-11,13-14,23H,6-7H2,1-5H3,(H,19,24);1-7H,8-9H2;6H,2-5H2,1H3;3-6,9-10,14H,7-8H2,1-2H3,(H,15,16);6H,2-5H2,1H3,(H,9,10);1-4H2;3*1H3;1H2;/t21-,23-,25?,26+,28+;2*21-,22+,23-,25?,26+;15-,16+,18+,20-;11-,12+,13+,15-;10-,11+,13+,14-;;;9-,10+;;;;;;;/m000000..1......./s1.

What are the key properties of CID 161309629?

CID 161309629 has a molecular weight of 4440.21 g/mol, XLogP of 40.57, 99 rotatable bonds, 6 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161309629 is sourced from PubChem (CID 161309629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).