CID 59847051

C45H57BNO14 — CID 59847051

About CID 59847051

CID 59847051 (PubChem CID 59847051) has the molecular formula C45H57BNO14 and a molecular weight of 846.76 g/mol.

Molecular Properties

• Compound Name: CID 59847051
• PubChem CID: 59847051
• Molecular Formula: C45H57BNO14
• Molecular Weight: 846.76 g/mol
• Exact Mass: 846.39
• IUPAC Name: —
• SMILES: CC[B]O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C45H57BNO14/c1-10-46-61-34-31-24(2)28(57-39(53)33(50)32(26-17-13-11-14-18-26)47-40(54)60-41(4,5)6)22-45(55,42(31,7)8)37(58-38(52)27-19-15-12-16-20-27)35-43(9,36(34)51)29(49)21-30-44(35,23-56-30)59-25(3)48/h11-20,28-30,32-35,37,49-50,55H,10,21-23H2,1-9H3,(H,47,54)/t28-,29?,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
• InChIKey: ZMIHIVFTVGWJKH-LLWAKQEMSA-N
• XLogP: 4.34
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.76
LogP ≤ 5	4.34
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59847051?

The IUPAC name of CID 59847051 (CID 59847051) is not available.

What is the SMILES notation for CID 59847051?

The canonical SMILES for CID 59847051 is CC[B]O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of CID 59847051?

The InChIKey is ZMIHIVFTVGWJKH-LLWAKQEMSA-N. The full InChI is InChI=1S/C45H57BNO14/c1-10-46-61-34-31-24(2)28(57-39(53)33(50)32(26-17-13-11-14-18-26)47-40(54)60-41(4,5)6)22-45(55,42(31,7)8)37(58-38(52)27-19-15-12-16-20-27)35-43(9,36(34)51)29(49)21-30-44(35,23-56-30)59-25(3)48/h11-20,28-30,32-35,37,49-50,55H,10,21-23H2,1-9H3,(H,47,54)/t28-,29?,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1.

What are the key properties of CID 59847051?

CID 59847051 has a molecular weight of 846.76 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59847051 is sourced from PubChem (CID 59847051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).