CID 159552777

C34H65B4O13P — CID 159552777

IUPAC—
SMILESC.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C17H31B2O7P.2C8H15BO3.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1H4/t12-,13-,14-,15-,16-,17-,27?;2*6-,7-,8-;/m111./s1
InChIKeyROKVTZIZMNIBHP-JVHBFZJXSA-N
MW756.10 g/mol
LogP2.74
Rot. Bonds16

About CID 159552777

CID 159552777 (PubChem CID 159552777) has the molecular formula C34H65B4O13P and a molecular weight of 756.10 g/mol.

Molecular Properties

Compound NameCID 159552777
PubChem CID159552777
Molecular FormulaC34H65B4O13P
Molecular Weight756.10 g/mol
Exact Mass756.45
IUPAC Name—
SMILESC.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1
InChIInChI=1S/C17H31B2O7P.2C8H15BO3.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1H4/t12-,13-,14-,15-,16-,17-,27?;2*6-,7-,8-;/m111./s1
InChIKeyROKVTZIZMNIBHP-JVHBFZJXSA-N
XLogP2.74
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.10
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159552777?
The IUPAC name of CID 159552777 (CID 159552777) is not available.
What is the SMILES notation for CID 159552777?
The canonical SMILES for CID 159552777 is C.[B][C@H]1C[C@@H](O)[C@@H](COC(C)C)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](CO)O1.[B][C@H]1C[C@@H](OC(C)C)[C@@H](COP(C)(=O)O[C@@H]2C[C@H]([B])O[C@@H]2COC(C)C)O1.
What is the InChIKey of CID 159552777?
The InChIKey is ROKVTZIZMNIBHP-JVHBFZJXSA-N. The full InChI is InChI=1S/C17H31B2O7P.2C8H15BO3.CH4/c1-10(2)21-8-14-13(7-17(19)24-14)26-27(5,20)22-9-15-12(23-11(3)4)6-16(18)25-15;1-5(2)11-4-7-6(10)3-8(9)12-7;1-5(2)11-6-3-8(9)12-7(6)4-10;/h10-17H,6-9H2,1-5H3;2*5-8,10H,3-4H2,1-2H3;1H4/t12-,13-,14-,15-,16-,17-,27?;2*6-,7-,8-;/m111./s1.
What are the key properties of CID 159552777?
CID 159552777 has a molecular weight of 756.10 g/mol, XLogP of 2.74, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159552777 is sourced from PubChem (CID 159552777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).