CID 159989651

C47H61N4O11S- — CID 159989651

About CID 159989651

CID 159989651 (PubChem CID 159989651) has the molecular formula C47H61N4O11S- and a molecular weight of 890.09 g/mol.

Molecular Properties

• Compound Name: CID 159989651
• PubChem CID: 159989651
• Molecular Formula: C47H61N4O11S-
• Molecular Weight: 890.09 g/mol
• Exact Mass: 889.41
• IUPAC Name: —
• SMILES: C=[S-](=O)O.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C46H58N4O9.CH3O2S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-4(2)3/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;1H2,(H,2,3)/q;-1/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
• InChIKey: LKECGFWECLOQOD-PNYVAJAMSA-N
• XLogP: 3.85
• TPSA: 191.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.09
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159989651?

The IUPAC name of CID 159989651 (CID 159989651) is not available.

What is the SMILES notation for CID 159989651?

The canonical SMILES for CID 159989651 is C=[S-](=O)O.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of CID 159989651?

The InChIKey is LKECGFWECLOQOD-PNYVAJAMSA-N. The full InChI is InChI=1S/C46H58N4O9.CH3O2S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-4(2)3/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;1H2,(H,2,3)/q;-1/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1.

What are the key properties of CID 159989651?

CID 159989651 has a molecular weight of 890.09 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159989651 is sourced from PubChem (CID 159989651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).