CID 161098482

C224H389BN6NaO56Si3 — CID 161098482

About CID 161098482

CID 161098482 (PubChem CID 161098482) has the molecular formula C224H389BN6NaO56Si3 and a molecular weight of 4180.62 g/mol.

Molecular Properties

• Compound Name: CID 161098482
• PubChem CID: 161098482
• Molecular Formula: C224H389BN6NaO56Si3
• Molecular Weight: 4180.62 g/mol
• Exact Mass: 4177.71
• IUPAC Name: —
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(OCOCc1ccccc1)C(=O)O.CC[C@H](O)C(C)(C)C(=O)[C@H](C)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)C(=O)[C@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C(OCOCc1ccccc1)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)[C@@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[B].[H-].[Na+]
• InChI: InChI=1S/C35H57NO8.C33H65NO7Si.C33H63NO7Si.C33H61NO7Si.C29H36O10.C26H47NO8.C20H31NO6.C15H28O3.B.Na.H/c1-13-29(37)35(11,12)31(38)25(6)23(4)24(5)26(7)43-32(39)30(42-21-41-20-27-17-15-14-16-18-27)28(19-22(2)3)36-33(40)44-34(8,9)10;3*1-18-26(41-42(16,17)32(11,12)13)33(14,15)28(36)27(35)22(5)21(4)24(7)39-29(37)23(6)25(19-20(2)3)34-30(38)40-31(8,9)10;1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30;1-12-19(28)26(10,11)22(31)20(29)16(5)15(4)17(6)34-23(32)21(30)18(13-14(2)3)27-24(33)35-25(7,8)9;1-14(2)11-16(21-19(24)27-20(3,4)5)17(18(22)23)26-13-25-12-15-9-7-6-8-10-15;1-8-13(17)15(6,7)14(18)11(4)9(2)10(3)12(5)16;;;/h14-18,22,25-26,28-30,37H,13,19-21H2,1-12H3,(H,36,40);20,23-28,35-36H,18-19H2,1-17H3,(H,34,38);20,23-27,35H,18-19H2,1-17H3,(H,34,38);20,23-26H,18-19H2,1-17H3,(H,34,38);6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3;14,17-21,28-30H,12-13H2,1-11H3,(H,27,33);6-10,14,16-17H,11-13H2,1-5H3,(H,21,24)(H,22,23);11-13,16-17H,8H2,1-7H3;;;/q;;;;;;;;;+1;-1/b24-23+;3*22-21+;;16-15+;;10-9+;;;/t25-,26+,28+,29+,30?;23?,24-,25-,26-,27-,28-;23?,24-,25-,26-,27+;23?,24-,25-,26-;17-,18-,19+,21+,22-,24-,27+,28-,29+;17-,18-,19-,20+,21?;16-,17?;11-,12+,13+;;;/m10000001.../s1
• InChIKey: FISNUMRYPVONNW-XGIPHXGBSA-N
• XLogP: 36.89
• TPSA: 907.70 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 55
• Rotatable Bonds: 90
• Heavy Atoms: 291
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4180.62
LogP ≤ 5	36.89
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of CID 161098482?

The IUPAC name of CID 161098482 (CID 161098482) is not available.

What is the SMILES notation for CID 161098482?

The canonical SMILES for CID 161098482 is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(OCOCc1ccccc1)C(=O)O.CC[C@H](O)C(C)(C)C(=O)[C@H](C)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)C(=O)[C@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C(OCOCc1ccccc1)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)[C@@H](O)/C(C)=C(\C)[C@H](C)OC(=O)C(C)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[B].[H-].[Na+].

What is the InChIKey of CID 161098482?

The InChIKey is FISNUMRYPVONNW-XGIPHXGBSA-N. The full InChI is InChI=1S/C35H57NO8.C33H65NO7Si.C33H63NO7Si.C33H61NO7Si.C29H36O10.C26H47NO8.C20H31NO6.C15H28O3.B.Na.H/c1-13-29(37)35(11,12)31(38)25(6)23(4)24(5)26(7)43-32(39)30(42-21-41-20-27-17-15-14-16-18-27)28(19-22(2)3)36-33(40)44-34(8,9)10;3*1-18-26(41-42(16,17)32(11,12)13)33(14,15)28(36)27(35)22(5)21(4)24(7)39-29(37)23(6)25(19-20(2)3)34-30(38)40-31(8,9)10;1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30;1-12-19(28)26(10,11)22(31)20(29)16(5)15(4)17(6)34-23(32)21(30)18(13-14(2)3)27-24(33)35-25(7,8)9;1-14(2)11-16(21-19(24)27-20(3,4)5)17(18(22)23)26-13-25-12-15-9-7-6-8-10-15;1-8-13(17)15(6,7)14(18)11(4)9(2)10(3)12(5)16;;;/h14-18,22,25-26,28-30,37H,13,19-21H2,1-12H3,(H,36,40);20,23-28,35-36H,18-19H2,1-17H3,(H,34,38);20,23-27,35H,18-19H2,1-17H3,(H,34,38);20,23-26H,18-19H2,1-17H3,(H,34,38);6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3;14,17-21,28-30H,12-13H2,1-11H3,(H,27,33);6-10,14,16-17H,11-13H2,1-5H3,(H,21,24)(H,22,23);11-13,16-17H,8H2,1-7H3;;;/q;;;;;;;;;+1;-1/b24-23+;3*22-21+;;16-15+;;10-9+;;;/t25-,26+,28+,29+,30?;23?,24-,25-,26-,27-,28-;23?,24-,25-,26-,27+;23?,24-,25-,26-;17-,18-,19+,21+,22-,24-,27+,28-,29+;17-,18-,19-,20+,21?;16-,17?;11-,12+,13+;;;/m10000001.../s1.

What are the key properties of CID 161098482?

CID 161098482 has a molecular weight of 4180.62 g/mol, XLogP of 36.89, 90 rotatable bonds, 20 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161098482 is sourced from PubChem (CID 161098482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).