CID 157259574

C179H321BN6NaO41 — CID 157259574

About CID 157259574

CID 157259574 (PubChem CID 157259574) has the molecular formula C179H321BN6NaO41 and a molecular weight of 3247.34 g/mol.

Molecular Properties

• Compound Name: CID 157259574
• PubChem CID: 157259574
• Molecular Formula: C179H321BN6NaO41
• Molecular Weight: 3247.34 g/mol
• Exact Mass: 3245.32
• IUPAC Name: —
• SMILES: C=CC1OC2CC3OC[C@@]3(OC(C)=O)[C@H]3[C@H](C)[C@]4(C(C)(C)O)CC(OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](C)C(O1)[C@]23C.CC[C@H](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](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](C)C(C)(C)[C@@H](O)[C@@H](C)/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](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.CC[C@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[B].[H-].[Na+]
• InChI: InChI=1S/C39H61NO11.C29H55NO5.C28H53NO6.C28H51NO6.C28H49NO6.C27H51NO7.B.Na.H/c1-14-28-48-26-16-27-39(18-46-27,50-23(7)41)31-22(6)38(36(11,12)45)17-25(20(4)29(38)21(5)32(49-28)37(26,31)13)47-33(43)30(42)24(15-19(2)3)40-34(44)51-35(8,9)10;1-15-18(4)29(13,14)25(31)21(7)19(5)20(6)23(9)34-26(32)22(8)24(16-17(2)3)30-27(33)35-28(10,11)12;3*1-14-17(4)28(12,13)24(31)23(30)19(6)18(5)21(8)34-25(32)20(7)22(15-16(2)3)29-26(33)35-27(9,10)11;1-13-21(29)27(11,12)23(31)18(6)16(4)17(5)19(7)34-24(32)22(30)20(14-15(2)3)28-25(33)35-26(8,9)10;;;/h14,19,21-22,24-28,30-32,42,45H,1,15-18H2,2-13H3,(H,40,44);17-18,21-25,31H,15-16H2,1-14H3,(H,30,33);16-17,20-24,30-31H,14-15H2,1-13H3,(H,29,33);16-17,20-23,30H,14-15H2,1-13H3,(H,29,33);16-17,20-22H,14-15H2,1-13H3,(H,29,33);15,18-23,29-31H,13-14H2,1-12H3,(H,28,33);;;/q;;;;;;;+1;-1/b;20-19+;3*19-18+;17-16+;;;/t21-,22-,24-,25?,26?,27?,28?,30?,31-,32?,37+,38+,39-;18-,21-,22?,23-,24-,25-;17-,20?,21-,22-,23-,24-;17-,20?,21-,22-,23+;17-,20?,21-,22-;18-,19-,20-,21-,22?,23-;;;/m000000.../s1
• InChIKey: FSIKUJGOSKBURP-WTBPCMNFSA-N
• XLogP: 30.47
• TPSA: 675.05 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 69
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3247.34
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of CID 157259574?

The IUPAC name of CID 157259574 (CID 157259574) is not available.

What is the SMILES notation for CID 157259574?

The canonical SMILES for CID 157259574 is C=CC1OC2CC3OC[C@@]3(OC(C)=O)[C@H]3[C@H](C)[C@]4(C(C)(C)O)CC(OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](C)C(O1)[C@]23C.CC[C@H](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](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](C)C(C)(C)[C@@H](O)[C@@H](C)/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](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.CC[C@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)OC(=O)C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.[B].[H-].[Na+].

What is the InChIKey of CID 157259574?

The InChIKey is FSIKUJGOSKBURP-WTBPCMNFSA-N. The full InChI is InChI=1S/C39H61NO11.C29H55NO5.C28H53NO6.C28H51NO6.C28H49NO6.C27H51NO7.B.Na.H/c1-14-28-48-26-16-27-39(18-46-27,50-23(7)41)31-22(6)38(36(11,12)45)17-25(20(4)29(38)21(5)32(49-28)37(26,31)13)47-33(43)30(42)24(15-19(2)3)40-34(44)51-35(8,9)10;1-15-18(4)29(13,14)25(31)21(7)19(5)20(6)23(9)34-26(32)22(8)24(16-17(2)3)30-27(33)35-28(10,11)12;3*1-14-17(4)28(12,13)24(31)23(30)19(6)18(5)21(8)34-25(32)20(7)22(15-16(2)3)29-26(33)35-27(9,10)11;1-13-21(29)27(11,12)23(31)18(6)16(4)17(5)19(7)34-24(32)22(30)20(14-15(2)3)28-25(33)35-26(8,9)10;;;/h14,19,21-22,24-28,30-32,42,45H,1,15-18H2,2-13H3,(H,40,44);17-18,21-25,31H,15-16H2,1-14H3,(H,30,33);16-17,20-24,30-31H,14-15H2,1-13H3,(H,29,33);16-17,20-23,30H,14-15H2,1-13H3,(H,29,33);16-17,20-22H,14-15H2,1-13H3,(H,29,33);15,18-23,29-31H,13-14H2,1-12H3,(H,28,33);;;/q;;;;;;;+1;-1/b;20-19+;3*19-18+;17-16+;;;/t21-,22-,24-,25?,26?,27?,28?,30?,31-,32?,37+,38+,39-;18-,21-,22?,23-,24-,25-;17-,20?,21-,22-,23-,24-;17-,20?,21-,22-,23+;17-,20?,21-,22-;18-,19-,20-,21-,22?,23-;;;/m000000.../s1.

What are the key properties of CID 157259574?

CID 157259574 has a molecular weight of 3247.34 g/mol, XLogP of 30.47, 69 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157259574 is sourced from PubChem (CID 157259574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).