CID 89341733

C47H54BN4O10 — CID 89341733

IUPAC—
SMILESCC[C@]1(O)C[C@H]2CN(CCC3=C([B]c4ccc(C#N)cc43)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C=O)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
InChIInChI=1S/C47H54BN4O10/c1-7-42(57)21-29-22-44(40(55)59-5,37-30(12-16-50(24-29)25-42)31-18-28(23-49)10-11-34(31)48-37)33-19-32-35(20-36(33)58-4)52(26-53)47-45(32)14-17-51-15-9-13-43(8-2,38(45)51)39(61-27(3)54)46(47,62-47)41(56)60-6/h9-11,13,18-20,26,29,33,36,38-39,57H,7-8,12,14-17,21-22,24-25H2,1-6H3/t29-,33?,36?,38+,39-,42+,43-,44+,45-,46+,47+/m1/s1
InChIKeyICSXCJUQXIPMOJ-GMMUBUDXSA-N
MW845.78 g/mol
LogP2.57
Rot. Bonds8

About CID 89341733

CID 89341733 (PubChem CID 89341733) has the molecular formula C47H54BN4O10 and a molecular weight of 845.78 g/mol.

Molecular Properties

Compound NameCID 89341733
PubChem CID89341733
Molecular FormulaC47H54BN4O10
Molecular Weight845.78 g/mol
Exact Mass845.39
IUPAC Name—
SMILESCC[C@]1(O)C[C@H]2CN(CCC3=C([B]c4ccc(C#N)cc43)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C=O)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
InChIInChI=1S/C47H54BN4O10/c1-7-42(57)21-29-22-44(40(55)59-5,37-30(12-16-50(24-29)25-42)31-18-28(23-49)10-11-34(31)48-37)33-19-32-35(20-36(33)58-4)52(26-53)47-45(32)14-17-51-15-9-13-43(8-2,38(45)51)39(61-27(3)54)46(47,62-47)41(56)60-6/h9-11,13,18-20,26,29,33,36,38-39,57H,7-8,12,14-17,21-22,24-25H2,1-6H3/t29-,33?,36?,38+,39-,42+,43-,44+,45-,46+,47+/m1/s1
InChIKeyICSXCJUQXIPMOJ-GMMUBUDXSA-N
XLogP2.57
TPSA171.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89341733?
The IUPAC name of CID 89341733 (CID 89341733) is not available.
What is the SMILES notation for CID 89341733?
The canonical SMILES for CID 89341733 is CC[C@]1(O)C[C@H]2CN(CCC3=C([B]c4ccc(C#N)cc43)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C=O)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1.
What is the InChIKey of CID 89341733?
The InChIKey is ICSXCJUQXIPMOJ-GMMUBUDXSA-N. The full InChI is InChI=1S/C47H54BN4O10/c1-7-42(57)21-29-22-44(40(55)59-5,37-30(12-16-50(24-29)25-42)31-18-28(23-49)10-11-34(31)48-37)33-19-32-35(20-36(33)58-4)52(26-53)47-45(32)14-17-51-15-9-13-43(8-2,38(45)51)39(61-27(3)54)46(47,62-47)41(56)60-6/h9-11,13,18-20,26,29,33,36,38-39,57H,7-8,12,14-17,21-22,24-25H2,1-6H3/t29-,33?,36?,38+,39-,42+,43-,44+,45-,46+,47+/m1/s1.
What are the key properties of CID 89341733?
CID 89341733 has a molecular weight of 845.78 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89341733 is sourced from PubChem (CID 89341733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).