CID 59539991

C21H39BO11P2S — CID 59539991

IUPAC—
SMILES[3H]C1CC(OP(=O)(O)OCC2OC([3H])CC2C(C)C)C(CSP(=O)(O)OC2CC([B])OC2COC(C)C)O1
InChIInChI=1S/C21H39BO11P2S/c1-13(2)15-5-7-27-18(15)11-30-34(23,24)32-16-6-8-28-20(16)12-36-35(25,26)33-17-9-21(22)31-19(17)10-29-14(3)4/h13-21H,5-12H2,1-4H3,(H,23,24)(H,25,26)/i7T,8T
InChIKeyZIKVFLWHUVXJAI-PTGCLLIWSA-N
MW576.38 g/mol
LogP3.27
Rot. Bonds14

About CID 59539991

CID 59539991 (PubChem CID 59539991) has the molecular formula C21H39BO11P2S and a molecular weight of 576.38 g/mol.

Molecular Properties

Compound NameCID 59539991
PubChem CID59539991
Molecular FormulaC21H39BO11P2S
Molecular Weight576.38 g/mol
Exact Mass576.19
IUPAC Name—
SMILES[3H]C1CC(OP(=O)(O)OCC2OC([3H])CC2C(C)C)C(CSP(=O)(O)OC2CC([B])OC2COC(C)C)O1
InChIInChI=1S/C21H39BO11P2S/c1-13(2)15-5-7-27-18(15)11-30-34(23,24)32-16-6-8-28-20(16)12-36-35(25,26)33-17-9-21(22)31-19(17)10-29-14(3)4/h13-21H,5-12H2,1-4H3,(H,23,24)(H,25,26)/i7T,8T
InChIKeyZIKVFLWHUVXJAI-PTGCLLIWSA-N
XLogP3.27
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 59539991 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 20609290
CID 20609290
CID 59925402
CID 59925402
CID 153446261
CID 153446261
CID 59991582
CID 59991582
CID 59539992
CID 59539992
CID 22965180
CID 22965180
CID 90304851
CID 90304851
CID 177325159
CID 177325159
CID 159552777
CID 159552777
CID 88941325
CID 88941325
CID 22965246
CID 22965246
CID 140657879
CID 140657879

Frequently Asked Questions

What is the IUPAC name of CID 59539991?
The IUPAC name of CID 59539991 (CID 59539991) is not available.
What is the SMILES notation for CID 59539991?
The canonical SMILES for CID 59539991 is [3H]C1CC(OP(=O)(O)OCC2OC([3H])CC2C(C)C)C(CSP(=O)(O)OC2CC([B])OC2COC(C)C)O1.
What is the InChIKey of CID 59539991?
The InChIKey is ZIKVFLWHUVXJAI-PTGCLLIWSA-N. The full InChI is InChI=1S/C21H39BO11P2S/c1-13(2)15-5-7-27-18(15)11-30-34(23,24)32-16-6-8-28-20(16)12-36-35(25,26)33-17-9-21(22)31-19(17)10-29-14(3)4/h13-21H,5-12H2,1-4H3,(H,23,24)(H,25,26)/i7T,8T.
What are the key properties of CID 59539991?
CID 59539991 has a molecular weight of 576.38 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59539991 is sourced from PubChem (CID 59539991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).