CID 59946370

C33H46Ac2O12 — CID 59946370

About CID 59946370

CID 59946370 (PubChem CID 59946370) has the molecular formula C33H46Ac2O12 and a molecular weight of 1088.72 g/mol.

Molecular Properties

• Compound Name: CID 59946370
• PubChem CID: 59946370
• Molecular Formula: C33H46Ac2O12
• Molecular Weight: 1088.72 g/mol
• Exact Mass: 1088.35
• IUPAC Name: —
• SMILES: [Ac].[Ac].[CH][C@@H](c1ccco1)C(O)C(=O)OC1CC2(O)[C@@H](C)C3(C)C4(O)COC4CC(OCOCCO)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C33H46O12.2Ac/c1-17-21(45-28(38)25(35)18(2)20-9-8-11-42-20)14-32(39)19(3)31(7)30(6,27(37)26(36)24(17)29(32,4)5)22(44-16-41-12-10-34)13-23-33(31,40)15-43-23;;/h2,8-9,11,18-19,21-23,25-26,34-36,39-40H,10,12-16H2,1,3-7H3;;/t18-,19-,21?,22?,23?,25?,26?,30-,31?,32?,33?;;/m0../s1
• InChIKey: CUTOPPGDVGKQLD-JKFAHOPRSA-N
• XLogP: 1.30
• TPSA: 185.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.72
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59946370?

The IUPAC name of CID 59946370 (CID 59946370) is not available.

What is the SMILES notation for CID 59946370?

The canonical SMILES for CID 59946370 is [Ac].[Ac].[CH][C@@H](c1ccco1)C(O)C(=O)OC1CC2(O)[C@@H](C)C3(C)C4(O)COC4CC(OCOCCO)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of CID 59946370?

The InChIKey is CUTOPPGDVGKQLD-JKFAHOPRSA-N. The full InChI is InChI=1S/C33H46O12.2Ac/c1-17-21(45-28(38)25(35)18(2)20-9-8-11-42-20)14-32(39)19(3)31(7)30(6,27(37)26(36)24(17)29(32,4)5)22(44-16-41-12-10-34)13-23-33(31,40)15-43-23;;/h2,8-9,11,18-19,21-23,25-26,34-36,39-40H,10,12-16H2,1,3-7H3;;/t18-,19-,21?,22?,23?,25?,26?,30-,31?,32?,33?;;/m0../s1.

What are the key properties of CID 59946370?

CID 59946370 has a molecular weight of 1088.72 g/mol, XLogP of 1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59946370 is sourced from PubChem (CID 59946370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).