CID 59911588

C45H55O12PS — CID 59911588

About CID 59911588

CID 59911588 (PubChem CID 59911588) has the molecular formula C45H55O12PS and a molecular weight of 850.96 g/mol.

Molecular Properties

• Compound Name: CID 59911588
• PubChem CID: 59911588
• Molecular Formula: C45H55O12PS
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.32
• IUPAC Name: —
• SMILES: [CH][C@@H](c1cccs1)[C@@H](C)C(=O)OC1CC2(O)C(C)C3C4(O)COC4CC(OCOP(=O)(OCc4ccccc4)OCc4ccccc4)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C45H55O12PS/c1-27(34-19-14-20-59-34)28(2)41(48)57-33-22-45(50)30(4)39-43(7,40(47)38(46)37(29(33)3)42(45,5)6)35(21-36-44(39,49)25-52-36)53-26-56-58(51,54-23-31-15-10-8-11-16-31)55-24-32-17-12-9-13-18-32/h1,8-20,27-28,30,33,35-36,38-39,46,49-50H,21-26H2,2-7H3/t27-,28-,30?,33?,35?,36?,38?,39?,43-,44?,45?/m1/s1
• InChIKey: TXJNQWTYMJSVLI-RBQMCKRBSA-N
• XLogP: 7.20
• TPSA: 167.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 59911588?

The IUPAC name of CID 59911588 (CID 59911588) is not available.

What is the SMILES notation for CID 59911588?

The canonical SMILES for CID 59911588 is [CH][C@@H](c1cccs1)[C@@H](C)C(=O)OC1CC2(O)C(C)C3C4(O)COC4CC(OCOP(=O)(OCc4ccccc4)OCc4ccccc4)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of CID 59911588?

The InChIKey is TXJNQWTYMJSVLI-RBQMCKRBSA-N. The full InChI is InChI=1S/C45H55O12PS/c1-27(34-19-14-20-59-34)28(2)41(48)57-33-22-45(50)30(4)39-43(7,40(47)38(46)37(29(33)3)42(45,5)6)35(21-36-44(39,49)25-52-36)53-26-56-58(51,54-23-31-15-10-8-11-16-31)55-24-32-17-12-9-13-18-32/h1,8-20,27-28,30,33,35-36,38-39,46,49-50H,21-26H2,2-7H3/t27-,28-,30?,33?,35?,36?,38?,39?,43-,44?,45?/m1/s1.

What are the key properties of CID 59911588?

CID 59911588 has a molecular weight of 850.96 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59911588 is sourced from PubChem (CID 59911588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).