CID 153364312

C33H39N2O4S- — CID 153364312

About CID 153364312

CID 153364312 (PubChem CID 153364312) has the molecular formula C33H39N2O4S- and a molecular weight of 559.75 g/mol.

Molecular Properties

• Compound Name: CID 153364312
• PubChem CID: 153364312
• Molecular Formula: C33H39N2O4S-
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.26
• IUPAC Name: —
• SMILES: CO[C@H]1C2=CC[C@H]2[C@@H](C)/[S-](=O)=N\C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C33H39N2O4S/c1-20-6-12-28-22(15-20)5-4-14-33(28)18-35-17-24-7-9-26(24)31(38-3)27-11-10-25(27)21(2)40(37)34-32(36)23-8-13-30(39-19-33)29(35)16-23/h6,8,11-13,15-16,21,24-26,31H,4-5,7,9-10,14,17-19H2,1-3H3/q-1/t21-,24+,25+,26-,31-,33+/m1/s1
• InChIKey: WTTJVSDBMPRCEW-FDQDAISCSA-N
• XLogP: 6.15
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 153364312?

The IUPAC name of CID 153364312 (CID 153364312) is not available.

What is the SMILES notation for CID 153364312?

The canonical SMILES for CID 153364312 is CO[C@H]1C2=CC[C@H]2[C@@H](C)/[S-](=O)=N\C(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of CID 153364312?

The InChIKey is WTTJVSDBMPRCEW-FDQDAISCSA-N. The full InChI is InChI=1S/C33H39N2O4S/c1-20-6-12-28-22(15-20)5-4-14-33(28)18-35-17-24-7-9-26(24)31(38-3)27-11-10-25(27)21(2)40(37)34-32(36)23-8-13-30(39-19-33)29(35)16-23/h6,8,11-13,15-16,21,24-26,31H,4-5,7,9-10,14,17-19H2,1-3H3/q-1/t21-,24+,25+,26-,31-,33+/m1/s1.

What are the key properties of CID 153364312?

CID 153364312 has a molecular weight of 559.75 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153364312 is sourced from PubChem (CID 153364312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).