CID 159453207

C100H135BCl3N7O16U — CID 159453207

About CID 159453207

CID 159453207 (PubChem CID 159453207) has the molecular formula C100H135BCl3N7O16U and a molecular weight of 2048.42 g/mol.

Molecular Properties

• Compound Name: CID 159453207
• PubChem CID: 159453207
• Molecular Formula: C100H135BCl3N7O16U
• Molecular Weight: 2048.42 g/mol
• Exact Mass: 2045.97
• IUPAC Name: —
• SMILES: C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C2)CCO1.C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CNCCO1.CC#N.CC(=O)[C@@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1.[3H][B].[U]
• InChI: InChI=1S/C34H45ClN2O6.C29H37ClN2O4.C23H28ClNO2.C12H21NO4.C2H3N.BH.U/c1-6-8-15-34(41,25-13-10-14-26(35)30(25)23-12-9-11-22(7-2)18-23)29-21-37(16-17-42-29)31(39)24-19-27(28(38)20-24)36-32(40)43-33(3,4)5;1-3-5-12-29(35,22-10-7-11-23(30)27(22)20-9-6-8-19(4-2)15-20)26-18-32(13-14-36-26)28(34)21-16-24(31)25(33)17-21;1-3-5-12-23(26,21-16-25-13-14-27-21)19-10-7-11-20(24)22(19)18-9-6-8-17(4-2)15-18;1-7(14)8-5-9(10(15)6-8)13-11(16)17-12(2,3)4;1-2-3;;/h6,9-14,18,24,27-29,38,41H,1,7-8,15-17,19-21H2,2-5H3,(H,36,40);3,6-11,15,21,24-26,33,35H,1,4-5,12-14,16-18,31H2,2H3;3,6-11,15,21,25-26H,1,4-5,12-14,16H2,2H3;8-10,15H,5-6H2,1-4H3,(H,13,16);1H3;1H;/t24-,27+,28-,29+,34+;21-,24+,25-,26+,29+;21-,23-;8-,9+,10-;;;/m0010.../s1/i;;;;;1T
• InChIKey: HAPCGHXYGOLTAX-QHXZSEQNSA-N
• XLogP: 15.50
• TPSA: 345.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.42
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159453207?

The IUPAC name of CID 159453207 (CID 159453207) is not available.

What is the SMILES notation for CID 159453207?

The canonical SMILES for CID 159453207 is C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@@H]2C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C2)CCO1.C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)CCO1.C=CCC[C@@](O)(c1cccc(Cl)c1-c1cccc(CC)c1)[C@H]1CNCCO1.CC#N.CC(=O)[C@@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1.[3H][B].[U].

What is the InChIKey of CID 159453207?

The InChIKey is HAPCGHXYGOLTAX-QHXZSEQNSA-N. The full InChI is InChI=1S/C34H45ClN2O6.C29H37ClN2O4.C23H28ClNO2.C12H21NO4.C2H3N.BH.U/c1-6-8-15-34(41,25-13-10-14-26(35)30(25)23-12-9-11-22(7-2)18-23)29-21-37(16-17-42-29)31(39)24-19-27(28(38)20-24)36-32(40)43-33(3,4)5;1-3-5-12-29(35,22-10-7-11-23(30)27(22)20-9-6-8-19(4-2)15-20)26-18-32(13-14-36-26)28(34)21-16-24(31)25(33)17-21;1-3-5-12-23(26,21-16-25-13-14-27-21)19-10-7-11-20(24)22(19)18-9-6-8-17(4-2)15-18;1-7(14)8-5-9(10(15)6-8)13-11(16)17-12(2,3)4;1-2-3;;/h6,9-14,18,24,27-29,38,41H,1,7-8,15-17,19-21H2,2-5H3,(H,36,40);3,6-11,15,21,24-26,33,35H,1,4-5,12-14,16-18,31H2,2H3;3,6-11,15,21,25-26H,1,4-5,12-14,16H2,2H3;8-10,15H,5-6H2,1-4H3,(H,13,16);1H3;1H;/t24-,27+,28-,29+,34+;21-,24+,25-,26+,29+;21-,23-;8-,9+,10-;;;/m0010.../s1/i;;;;;1T;.

What are the key properties of CID 159453207?

CID 159453207 has a molecular weight of 2048.42 g/mol, XLogP of 15.50, 26 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159453207 is sourced from PubChem (CID 159453207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).