CID 153364455

C33H41N2O4S- — CID 153364455

About CID 153364455

CID 153364455 (PubChem CID 153364455) has the molecular formula C33H41N2O4S- and a molecular weight of 561.77 g/mol.

Molecular Properties

• Compound Name: CID 153364455
• PubChem CID: 153364455
• Molecular Formula: C33H41N2O4S-
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.28
• IUPAC Name: —
• SMILES: C=O.CO[C@H]1C2=CC[C@H]2C[S-](=O)=NCc2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C32H39N2O3S.CH2O/c1-21-5-11-28-23(14-21)4-3-13-32(28)19-34-17-24-7-9-26(24)31(36-2)27-10-8-25(27)18-38(35)33-16-22-6-12-30(37-20-32)29(34)15-22;1-2/h5-6,10-12,14-15,24-26,31H,3-4,7-9,13,16-20H2,1-2H3;1H2/q-1;/t24-,25-,26+,31+,32-;/m0./s1
• InChIKey: DIKSVZIASVLGBL-PEQXMXSASA-N
• XLogP: 5.93
• TPSA: 68.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 153364455?

The IUPAC name of CID 153364455 (CID 153364455) is not available.

What is the SMILES notation for CID 153364455?

The canonical SMILES for CID 153364455 is C=O.CO[C@H]1C2=CC[C@H]2C[S-](=O)=NCc2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of CID 153364455?

The InChIKey is DIKSVZIASVLGBL-PEQXMXSASA-N. The full InChI is InChI=1S/C32H39N2O3S.CH2O/c1-21-5-11-28-23(14-21)4-3-13-32(28)19-34-17-24-7-9-26(24)31(36-2)27-10-8-25(27)18-38(35)33-16-22-6-12-30(37-20-32)29(34)15-22;1-2/h5-6,10-12,14-15,24-26,31H,3-4,7-9,13,16-20H2,1-2H3;1H2/q-1;/t24-,25-,26+,31+,32-;/m0./s1.

What are the key properties of CID 153364455?

CID 153364455 has a molecular weight of 561.77 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153364455 is sourced from PubChem (CID 153364455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).