CID 158286300

C69H73F9N2O10S3 — CID 158286300

About CID 158286300

CID 158286300 (PubChem CID 158286300) has the molecular formula C69H73F9N2O10S3 and a molecular weight of 1357.53 g/mol.

Molecular Properties

• Compound Name: CID 158286300
• PubChem CID: 158286300
• Molecular Formula: C69H73F9N2O10S3
• Molecular Weight: 1357.53 g/mol
• Exact Mass: 1356.43
• IUPAC Name: —
• SMILES: CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CO.OOO
• InChI: InChI=1S/C29H32F3NO3S.C27H28F3NO3S.C13H11F3OS.H2O3/c1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)16-24)17-26-19(2)25(18-37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-23(19-4-7-21(8-5-19)27(28,29)30)16-35-24(17)15-31-12-10-18-6-9-22(14-20(18)11-13-31)34-26(2,3)25(32)33;1-8-11(7-18-12(8)6-17)9-2-4-10(5-3-9)13(14,15)16;1-3-2/h6-11,16,18H,5,12-15,17H2,1-4H3;4-9,14,16H,10-13,15H2,1-3H3,(H,32,33);2-5,7,17H,6H2,1H3;1-2H
• InChIKey: GKUYUWABAPWVJA-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 158.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.53
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158286300?

The IUPAC name of CID 158286300 (CID 158286300) is not available.

What is the SMILES notation for CID 158286300?

The canonical SMILES for CID 158286300 is CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CO.OOO.

What is the InChIKey of CID 158286300?

The InChIKey is GKUYUWABAPWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3S.C27H28F3NO3S.C13H11F3OS.H2O3/c1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)16-24)17-26-19(2)25(18-37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-23(19-4-7-21(8-5-19)27(28,29)30)16-35-24(17)15-31-12-10-18-6-9-22(14-20(18)11-13-31)34-26(2,3)25(32)33;1-8-11(7-18-12(8)6-17)9-2-4-10(5-3-9)13(14,15)16;1-3-2/h6-11,16,18H,5,12-15,17H2,1-4H3;4-9,14,16H,10-13,15H2,1-3H3,(H,32,33);2-5,7,17H,6H2,1H3;1-2H.

What are the key properties of CID 158286300?

CID 158286300 has a molecular weight of 1357.53 g/mol, XLogP of 17.83, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158286300 is sourced from PubChem (CID 158286300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).