CID 42624375

C85H114Co2O31 — CID 42624375

About CID 42624375

CID 42624375 (PubChem CID 42624375) has the molecular formula C85H114Co2O31 and a molecular weight of 1749.68 g/mol.

Molecular Properties

• Compound Name: CID 42624375
• PubChem CID: 42624375
• Molecular Formula: C85H114Co2O31
• Molecular Weight: 1749.68 g/mol
• Exact Mass: 1748.60
• IUPAC Name: —
• SMILES: CC(=O)O[C@@H]1CO[C@]2(C1)O[C@@H]1[C@H](O[C@H]3C[C@H]4O[C@H]5C[C@H]6O[C@H]7C/C=C\C[C@H]8O[C@H]9C=C[C@H]%10O[C@H]%11[C@H](O)[C@@H](O)[C@H](C/[C]=[C]/C=C/C(OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]%11C[C@@H]%10O[C@@H]9C=C[C@@H]8O[C@@H]7C[C@@H](O)[C@]6(C)O[C@@H]5C[C@H](C)C[C@@H]4O[C@@H]3[C@@H](C)[C@@H]1OC(C)=O)[C@@H](C)[C@@H]2C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
• InChI: InChI=1S/C79H114O25.6CO.2Co/c1-39-30-54-56(33-60-67(99-54)41(3)69(91-44(6)81)71-68(100-60)40(2)42(4)79(104-71)36-45(37-89-79)90-43(5)80)96-58-35-64-78(16,103-59(58)31-39)63(82)34-57-47(97-64)24-21-20-23-46-49(94-57)26-27-51-50(92-46)28-29-52-55(93-51)32-61-70(98-52)66(84)65(83)53(95-61)25-19-17-18-22-48(101-73(86)76(10,11)12)62(102-74(87)77(13,14)15)38-88-72(85)75(7,8)9;6*1-2;;/h18,20-22,26-29,39-42,45-71,82-84H,23-25,30-38H2,1-16H3;;;;;;;;/b19-17?,21-20-,22-18+;;;;;;;;/t39-,40+,41-,42+,45+,46-,47+,48?,49+,50+,51-,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65+,66-,67-,68-,69+,70-,71-,78+,79-;;;;;;;;/m1......../s1
• InChIKey: WMZSBWMKKXNZFO-KOLKIFTNSA-N
• XLogP: 7.23
• TPSA: 422.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.68
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 42624375?

The IUPAC name of CID 42624375 (CID 42624375) is not available.

What is the SMILES notation for CID 42624375?

The canonical SMILES for CID 42624375 is CC(=O)O[C@@H]1CO[C@]2(C1)O[C@@H]1[C@H](O[C@H]3C[C@H]4O[C@H]5C[C@H]6O[C@H]7C/C=C\C[C@H]8O[C@H]9C=C[C@H]%10O[C@H]%11[C@H](O)[C@@H](O)[C@H](C/[C]=[C]/C=C/C(OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@@H]%11C[C@@H]%10O[C@@H]9C=C[C@@H]8O[C@@H]7C[C@@H](O)[C@]6(C)O[C@@H]5C[C@H](C)C[C@@H]4O[C@@H]3[C@@H](C)[C@@H]1OC(C)=O)[C@@H](C)[C@@H]2C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].

What is the InChIKey of CID 42624375?

The InChIKey is WMZSBWMKKXNZFO-KOLKIFTNSA-N. The full InChI is InChI=1S/C79H114O25.6CO.2Co/c1-39-30-54-56(33-60-67(99-54)41(3)69(91-44(6)81)71-68(100-60)40(2)42(4)79(104-71)36-45(37-89-79)90-43(5)80)96-58-35-64-78(16,103-59(58)31-39)63(82)34-57-47(97-64)24-21-20-23-46-49(94-57)26-27-51-50(92-46)28-29-52-55(93-51)32-61-70(98-52)66(84)65(83)53(95-61)25-19-17-18-22-48(101-73(86)76(10,11)12)62(102-74(87)77(13,14)15)38-88-72(85)75(7,8)9;6*1-2;;/h18,20-22,26-29,39-42,45-71,82-84H,23-25,30-38H2,1-16H3;;;;;;;;/b19-17?,21-20-,22-18+;;;;;;;;/t39-,40+,41-,42+,45+,46-,47+,48?,49+,50+,51-,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65+,66-,67-,68-,69+,70-,71-,78+,79-;;;;;;;;/m1......../s1.

What are the key properties of CID 42624375?

CID 42624375 has a molecular weight of 1749.68 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 42624375 is sourced from PubChem (CID 42624375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).