CID 173341282

C33H30N10NaO13S5 — CID 173341282

About CID 173341282

CID 173341282 (PubChem CID 173341282) has the molecular formula C33H30N10NaO13S5 and a molecular weight of 957.98 g/mol.

Molecular Properties

• Compound Name: CID 173341282
• PubChem CID: 173341282
• Molecular Formula: C33H30N10NaO13S5
• Molecular Weight: 957.98 g/mol
• Exact Mass: 957.05
• IUPAC Name: —
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCS(=O)(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(CNS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.[Na]
• InChI: InChI=1S/C33H30N10O13S5.Na/c1-14-6-24(43-33(36-14)38-23(40-43)9-35-61(54,55)17-3-5-20(45)22(47)8-17)57-10-15-11-58-30-26(29(49)42(30)27(15)31(50)51)39-28(48)25(18-12-59-32(34)37-18)41-56-13-60(52,53)16-2-4-19(44)21(46)7-16;/h2-8,12,26,30,35,44-47H,9-11,13H2,1H3,(H2,34,37)(H,39,48)(H,50,51);/t26-,30-;/m1./s1
• InChIKey: DRPLMLLMBJQWPW-XHHIKDNVSA-N
• XLogP: 0.07
• TPSA: 351.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.98
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173341282?

The IUPAC name of CID 173341282 (CID 173341282) is not available.

What is the SMILES notation for CID 173341282?

The canonical SMILES for CID 173341282 is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCS(=O)(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(CNS(=O)(=O)c3ccc(O)c(O)c3)nc2n1.[Na].

What is the InChIKey of CID 173341282?

The InChIKey is DRPLMLLMBJQWPW-XHHIKDNVSA-N. The full InChI is InChI=1S/C33H30N10O13S5.Na/c1-14-6-24(43-33(36-14)38-23(40-43)9-35-61(54,55)17-3-5-20(45)22(47)8-17)57-10-15-11-58-30-26(29(49)42(30)27(15)31(50)51)39-28(48)25(18-12-59-32(34)37-18)41-56-13-60(52,53)16-2-4-19(44)21(46)7-16;/h2-8,12,26,30,35,44-47H,9-11,13H2,1H3,(H2,34,37)(H,39,48)(H,50,51);/t26-,30-;/m1./s1.

What are the key properties of CID 173341282?

CID 173341282 has a molecular weight of 957.98 g/mol, XLogP of 0.07, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173341282 is sourced from PubChem (CID 173341282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).