CID 162222841

C63H98B40BrNO9 — CID 162222841

About CID 162222841

CID 162222841 (PubChem CID 162222841) has the molecular formula C63H98B40BrNO9 and a molecular weight of 1525.86 g/mol.

Molecular Properties

• Compound Name: CID 162222841
• PubChem CID: 162222841
• Molecular Formula: C63H98B40BrNO9
• Molecular Weight: 1525.86 g/mol
• Exact Mass: 1532.01
• IUPAC Name: —
• SMILES: C.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)N(C)OC)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc(OC)cc4C)[C@@]3(C)CC[C@@H]12.COc1ccc(Br)c(C)c1.[B]B([B])B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C30H44O4.C24H41NO4.C8H9BrO.CH4.B40/c1-19-16-21(34-5)7-9-22(19)27(31)26-11-10-24-23-8-6-20-17-28(2,32)14-15-30(20,18-33-4)25(23)12-13-29(24,26)3;1-22(27)12-13-24(15-28-4)16(14-22)6-7-17-18-8-9-20(21(26)25(3)29-5)23(18,2)11-10-19(17)24;1-6-5-7(10-2)3-4-8(6)9;;1-22(2)32(21)37(31(19)20)40(38(33(23(3)4)24(5)6)34(25(7)8)26(9)10)39(35(27(11)12)28(13)14)36(29(15)16)30(17)18/h7,9,16,20,23-26,32H,6,8,10-15,17-18H2,1-5H3;16-20,27H,6-15H2,1-5H3;3-5H,1-2H3;1H4;/t20-,23-,24-,25-,26+,28+,29-,30+;16-,17-,18-,19-,20+,22+,23-,24+;;;/m00.../s1
• InChIKey: QUXSPDFHBFBHHO-HYSQQKCFSA-N
• XLogP: -1.56
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1525.86
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162222841?

The IUPAC name of CID 162222841 (CID 162222841) is not available.

What is the SMILES notation for CID 162222841?

The canonical SMILES for CID 162222841 is C.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)N(C)OC)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)c4ccc(OC)cc4C)[C@@]3(C)CC[C@@H]12.COc1ccc(Br)c(C)c1.[B]B([B])B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 162222841?

The InChIKey is QUXSPDFHBFBHHO-HYSQQKCFSA-N. The full InChI is InChI=1S/C30H44O4.C24H41NO4.C8H9BrO.CH4.B40/c1-19-16-21(34-5)7-9-22(19)27(31)26-11-10-24-23-8-6-20-17-28(2,32)14-15-30(20,18-33-4)25(23)12-13-29(24,26)3;1-22(27)12-13-24(15-28-4)16(14-22)6-7-17-18-8-9-20(21(26)25(3)29-5)23(18,2)11-10-19(17)24;1-6-5-7(10-2)3-4-8(6)9;;1-22(2)32(21)37(31(19)20)40(38(33(23(3)4)24(5)6)34(25(7)8)26(9)10)39(35(27(11)12)28(13)14)36(29(15)16)30(17)18/h7,9,16,20,23-26,32H,6,8,10-15,17-18H2,1-5H3;16-20,27H,6-15H2,1-5H3;3-5H,1-2H3;1H4;/t20-,23-,24-,25-,26+,28+,29-,30+;16-,17-,18-,19-,20+,22+,23-,24+;;;/m00.../s1.

What are the key properties of CID 162222841?

CID 162222841 has a molecular weight of 1525.86 g/mol, XLogP of -1.56, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162222841 is sourced from PubChem (CID 162222841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).