CID 158496952

C148H207BN5NaO23PS — CID 158496952

About CID 158496952

CID 158496952 (PubChem CID 158496952) has the molecular formula C148H207BN5NaO23PS and a molecular weight of 2522.15 g/mol.

Molecular Properties

• Compound Name: CID 158496952
• PubChem CID: 158496952
• Molecular Formula: C148H207BN5NaO23PS
• Molecular Weight: 2522.15 g/mol
• Exact Mass: 2520.47
• IUPAC Name: —
• SMILES: CO.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)C(C=O)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN=[N+]=[N-])CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CO)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.O=C=O.[2H]C#C.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccncc1
• InChI: InChI=1S/C25H38O6S.C24H35N3O3.C24H37NO3.C24H36O4.C24H34O4.C18H15P.C5H5N.C2H2.CO2.CH4O.B.Na.H/c1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;1-15-17(14-26-27-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(28)16-10-18(29-5)13-19(11-16)30-6;3*1-15-17(14-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(26)16-10-18(27-5)13-19(11-16)28-6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2;2-1-3;1-2;;;/h11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;10-11,13,15,17,20-21H,7-9,12,14H2,1-6H3;10-11,13,15,17,20-21H,7-9,12,14,25H2,1-6H3;10-11,13,15,17,20-21,25H,7-9,12,14H2,1-6H3;10-11,13-15,17,20-21H,7-9,12H2,1-6H3;1-15H;1-5H;1-2H;;2H,1H3;;;/q;;;;;;;;;;;+1;-1/t16-,18-,21?,22-,25+;3*15-,17-,20?,21-,24+;15-,17?,20?,21-,24+;;;;;;;;/m11111......../s1/i;;;;;;;1D
• InChIKey: ZMZKXRBPKYGJEG-VNENPENISA-N
• XLogP: 26.93
• TPSA: 400.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2522.15
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158496952?

The IUPAC name of CID 158496952 (CID 158496952) is not available.

What is the SMILES notation for CID 158496952?

The canonical SMILES for CID 158496952 is CO.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)C(C=O)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CN=[N+]=[N-])CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](CO)CC3C(C)(C)CCC[C@@]32C)c1.COc1cc(OC)cc(C(=O)[C@H]2[C@H](C)[C@@H](COS(C)(=O)=O)CC3C(C)(C)CCC[C@@]32C)c1.O=C=O.[2H]C#C.[B].[H-].[Na+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccncc1.

What is the InChIKey of CID 158496952?

The InChIKey is ZMZKXRBPKYGJEG-VNENPENISA-N. The full InChI is InChI=1S/C25H38O6S.C24H35N3O3.C24H37NO3.C24H36O4.C24H34O4.C18H15P.C5H5N.C2H2.CO2.CH4O.B.Na.H/c1-16-18(15-31-32(7,27)28)13-21-24(2,3)9-8-10-25(21,4)22(16)23(26)17-11-19(29-5)14-20(12-17)30-6;1-15-17(14-26-27-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(28)16-10-18(29-5)13-19(11-16)30-6;3*1-15-17(14-25)12-20-23(2,3)8-7-9-24(20,4)21(15)22(26)16-10-18(27-5)13-19(11-16)28-6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2;2-1-3;1-2;;;/h11-12,14,16,18,21-22H,8-10,13,15H2,1-7H3;10-11,13,15,17,20-21H,7-9,12,14H2,1-6H3;10-11,13,15,17,20-21H,7-9,12,14,25H2,1-6H3;10-11,13,15,17,20-21,25H,7-9,12,14H2,1-6H3;10-11,13-15,17,20-21H,7-9,12H2,1-6H3;1-15H;1-5H;1-2H;;2H,1H3;;;/q;;;;;;;;;;;+1;-1/t16-,18-,21?,22-,25+;3*15-,17-,20?,21-,24+;15-,17?,20?,21-,24+;;;;;;;;/m11111......../s1/i;;;;;;;1D;;;;;.

What are the key properties of CID 158496952?

CID 158496952 has a molecular weight of 2522.15 g/mol, XLogP of 26.93, 31 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158496952 is sourced from PubChem (CID 158496952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).