CID 59048615

C37H45Ac2NO9W — CID 59048615

About CID 59048615

CID 59048615 (PubChem CID 59048615) has the molecular formula C37H45Ac2NO9W and a molecular weight of 1285.60 g/mol.

Molecular Properties

• Compound Name: CID 59048615
• PubChem CID: 59048615
• Molecular Formula: C37H45Ac2NO9W
• Molecular Weight: 1285.60 g/mol
• Exact Mass: 1285.32
• IUPAC Name: —
• SMILES: [Ac].[Ac].[CH2-]C1(O)[CH-]CC(O)[C@@]2(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(C)C12)C3(C)C.[W+2]
• InChI: InChI=1S/C37H45NO9.2Ac.W/c1-20-24(47-33(44)29(41)27(22-13-9-7-10-14-22)38-32(43)23-15-11-8-12-16-23)19-37(46)21(2)30-35(5,45)18-17-25(39)36(30,6)31(42)28(40)26(20)34(37,3)4;;;/h7-16,18,21,24-25,27-30,39-41,45-46H,5,17,19H2,1-4,6H3,(H,38,43);;;/q-2;;;+2/t21?,24?,25?,27?,28?,29?,30?,35?,36-,37?;;;/m1.../s1
• InChIKey: XDLZCLCAQPDZCN-CHAUEGEOSA-N
• XLogP: 2.64
• TPSA: 173.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59048615?

The IUPAC name of CID 59048615 (CID 59048615) is not available.

What is the SMILES notation for CID 59048615?

The canonical SMILES for CID 59048615 is [Ac].[Ac].[CH2-]C1(O)[CH-]CC(O)[C@@]2(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(C)C12)C3(C)C.[W+2].

What is the InChIKey of CID 59048615?

The InChIKey is XDLZCLCAQPDZCN-CHAUEGEOSA-N. The full InChI is InChI=1S/C37H45NO9.2Ac.W/c1-20-24(47-33(44)29(41)27(22-13-9-7-10-14-22)38-32(43)23-15-11-8-12-16-23)19-37(46)21(2)30-35(5,45)18-17-25(39)36(30,6)31(42)28(40)26(20)34(37,3)4;;;/h7-16,18,21,24-25,27-30,39-41,45-46H,5,17,19H2,1-4,6H3,(H,38,43);;;/q-2;;;+2/t21?,24?,25?,27?,28?,29?,30?,35?,36-,37?;;;/m1.../s1.

What are the key properties of CID 59048615?

CID 59048615 has a molecular weight of 1285.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59048615 is sourced from PubChem (CID 59048615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).