CID 158505176

C89H113BCl2N2NaO13 — CID 158505176

About CID 158505176

CID 158505176 (PubChem CID 158505176) has the molecular formula C89H113BCl2N2NaO13 and a molecular weight of 1523.59 g/mol.

Molecular Properties

• Compound Name: CID 158505176
• PubChem CID: 158505176
• Molecular Formula: C89H113BCl2N2NaO13
• Molecular Weight: 1523.59 g/mol
• Exact Mass: 1521.76
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccc(Oc4ccccc4)cc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.ClCCl.O=Cc1ccc(Oc2ccccc2)cc1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C41H51NO3.C28H41NO2.C13H10O2.C4H6O4.C2H3BO2.CH2Cl2.Na/c1-26-20-38-39(42(24-26)25-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(3)41(45-38)19-17-34-35-15-12-30-21-31(43)16-18-40(30,4)37(35)22-36(34)27(2)23-41;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;/h5-11,13-14,21,26,28,34-35,37-39H,12,15-20,22-25H2,1-4H3;12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3;1-10H;1-2H3;1H3;1H2;/q;;;;-1;;+1/t26-,28+,34-,35-,37-,38+,39-,40-,41-;16-,18+,21-,22-,24-,25+,26-,27-,28-;;;;;/m00...../s1
• InChIKey: DBEVALQEOFQUCO-VXMPURQLSA-N
• XLogP: 16.28
• TPSA: 182.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.59
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158505176?

The IUPAC name of CID 158505176 (CID 158505176) is not available.

What is the SMILES notation for CID 158505176?

The canonical SMILES for CID 158505176 is CC(=O)OOC(C)=O.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(Cc3ccc(Oc4ccccc4)cc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.ClCCl.O=Cc1ccc(Oc2ccccc2)cc1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158505176?

The InChIKey is DBEVALQEOFQUCO-VXMPURQLSA-N. The full InChI is InChI=1S/C41H51NO3.C28H41NO2.C13H10O2.C4H6O4.C2H3BO2.CH2Cl2.Na/c1-26-20-38-39(42(24-26)25-29-10-13-33(14-11-29)44-32-8-6-5-7-9-32)28(3)41(45-38)19-17-34-35-15-12-30-21-31(43)16-18-40(30,4)37(35)22-36(34)27(2)23-41;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;/h5-11,13-14,21,26,28,34-35,37-39H,12,15-20,22-25H2,1-4H3;12,16,18,21-22,24-26,29H,5-11,13-15H2,1-4H3;1-10H;1-2H3;1H3;1H2;/q;;;;-1;;+1/t26-,28+,34-,35-,37-,38+,39-,40-,41-;16-,18+,21-,22-,24-,25+,26-,27-,28-;;;;;/m00...../s1.

What are the key properties of CID 158505176?

CID 158505176 has a molecular weight of 1523.59 g/mol, XLogP of 16.28, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158505176 is sourced from PubChem (CID 158505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).