CID 160823737

C31H49NO9S3 — CID 160823737

About CID 160823737

CID 160823737 (PubChem CID 160823737) has the molecular formula C31H49NO9S3 and a molecular weight of 675.93 g/mol.

Molecular Properties

• Compound Name: CID 160823737
• PubChem CID: 160823737
• Molecular Formula: C31H49NO9S3
• Molecular Weight: 675.93 g/mol
• Exact Mass: 675.26
• IUPAC Name: —
• SMILES: C.C.COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.SSS
• InChI: InChI=1S/C29H39NO9.2CH4.H2S3/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28;;;1-3-2/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3;2*1H4;1-2H/t24-,25?,28+,29-;;;/m1.../s1
• InChIKey: SFWOXAUTKWQTAP-FHUBTSSYSA-N
• XLogP: 5.26
• TPSA: 123.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.93
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160823737?

The IUPAC name of CID 160823737 (CID 160823737) is not available.

What is the SMILES notation for CID 160823737?

The canonical SMILES for CID 160823737 is C.C.COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)OC1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.SSS.

What is the InChIKey of CID 160823737?

The InChIKey is SFWOXAUTKWQTAP-FHUBTSSYSA-N. The full InChI is InChI=1S/C29H39NO9.2CH4.H2S3/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28;;;1-3-2/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3;2*1H4;1-2H/t24-,25?,28+,29-;;;/m1.../s1.

What are the key properties of CID 160823737?

CID 160823737 has a molecular weight of 675.93 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160823737 is sourced from PubChem (CID 160823737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).