CID 160658563

C48H88BO11 — CID 160658563

About CID 160658563

CID 160658563 (PubChem CID 160658563) has the molecular formula C48H88BO11 and a molecular weight of 853.04 g/mol.

Molecular Properties

• Compound Name: CID 160658563
• PubChem CID: 160658563
• Molecular Formula: C48H88BO11
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.65
• IUPAC Name: —
• SMILES: C.CCC1O[C@@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(C)=O)O[C@@H](O[C@H]5C(CC)OC(C)C(C)[C@H]5C)C(C)[C@@H]4C)C(C)[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.[B].[H][2H]
• InChI: InChI=1S/C47H82O11.CH4.B.H2/c1-18-35-23(6)21(4)28(11)44(51-35)55-40-26(9)31(14)47(58-42(40)32(15)48)54-39-25(8)29(12)45(52-37(39)20-3)56-41-27(10)30(13)46(57-43(41)33(16)49)53-38-24(7)22(5)34(17)50-36(38)19-2;;;/h21-31,34-47H,18-20H2,1-17H3;1H4;;1H/t21-,22?,23-,24+,25+,26+,27-,28?,29?,30?,31?,34?,35?,36?,37?,38+,39-,40-,41-,42?,43?,44-,45+,46+,47+;;;/m0.../s1/i;;;1+1
• InChIKey: TVAZTMCXGBEQKC-VCINPIOYSA-N
• XLogP: 9.12
• TPSA: 117.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160658563?

The IUPAC name of CID 160658563 (CID 160658563) is not available.

What is the SMILES notation for CID 160658563?

The canonical SMILES for CID 160658563 is C.CCC1O[C@@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(C)=O)O[C@@H](O[C@H]5C(CC)OC(C)C(C)[C@H]5C)C(C)[C@@H]4C)C(C)[C@H]3C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.[B].[H][2H].

What is the InChIKey of CID 160658563?

The InChIKey is TVAZTMCXGBEQKC-VCINPIOYSA-N. The full InChI is InChI=1S/C47H82O11.CH4.B.H2/c1-18-35-23(6)21(4)28(11)44(51-35)55-40-26(9)31(14)47(58-42(40)32(15)48)54-39-25(8)29(12)45(52-37(39)20-3)56-41-27(10)30(13)46(57-43(41)33(16)49)53-38-24(7)22(5)34(17)50-36(38)19-2;;;/h21-31,34-47H,18-20H2,1-17H3;1H4;;1H/t21-,22?,23-,24+,25+,26+,27-,28?,29?,30?,31?,34?,35?,36?,37?,38+,39-,40-,41-,42?,43?,44-,45+,46+,47+;;;/m0.../s1/i;;;1+1.

What are the key properties of CID 160658563?

CID 160658563 has a molecular weight of 853.04 g/mol, XLogP of 9.12, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160658563 is sourced from PubChem (CID 160658563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).