CID 177106113

C17H31BO10P- — CID 177106113

IUPAC—
SMILES[B][C@@H]1O[C@H](COP(=O)([O-])OC(C)C)[C@H](OC(C)C)C1OC(=O)CCOCCOC
InChIInChI=1S/C17H32BO10P/c1-11(2)25-15-13(10-24-29(20,21)28-12(3)4)26-17(18)16(15)27-14(19)6-7-23-9-8-22-5/h11-13,15-17H,6-10H2,1-5H3,(H,20,21)/p-1/t13-,15+,16?,17-/m1/s1
InChIKeyMZYZSZGMNNZZST-NMBWSBHNSA-M
MW437.21 g/mol
LogP0.55
Rot. Bonds14

About CID 177106113

CID 177106113 (PubChem CID 177106113) has the molecular formula C17H31BO10P- and a molecular weight of 437.21 g/mol.

Molecular Properties

Compound NameCID 177106113
PubChem CID177106113
Molecular FormulaC17H31BO10P-
Molecular Weight437.21 g/mol
Exact Mass437.18
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COP(=O)([O-])OC(C)C)[C@H](OC(C)C)C1OC(=O)CCOCCOC
InChIInChI=1S/C17H32BO10P/c1-11(2)25-15-13(10-24-29(20,21)28-12(3)4)26-17(18)16(15)27-14(19)6-7-23-9-8-22-5/h11-13,15-17H,6-10H2,1-5H3,(H,20,21)/p-1/t13-,15+,16?,17-/m1/s1
InChIKeyMZYZSZGMNNZZST-NMBWSBHNSA-M
XLogP0.55
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 177106113 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 177106113?
The IUPAC name of CID 177106113 (CID 177106113) is not available.
What is the SMILES notation for CID 177106113?
The canonical SMILES for CID 177106113 is [B][C@@H]1O[C@H](COP(=O)([O-])OC(C)C)[C@H](OC(C)C)C1OC(=O)CCOCCOC.
What is the InChIKey of CID 177106113?
The InChIKey is MZYZSZGMNNZZST-NMBWSBHNSA-M. The full InChI is InChI=1S/C17H32BO10P/c1-11(2)25-15-13(10-24-29(20,21)28-12(3)4)26-17(18)16(15)27-14(19)6-7-23-9-8-22-5/h11-13,15-17H,6-10H2,1-5H3,(H,20,21)/p-1/t13-,15+,16?,17-/m1/s1.
What are the key properties of CID 177106113?
CID 177106113 has a molecular weight of 437.21 g/mol, XLogP of 0.55, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177106113 is sourced from PubChem (CID 177106113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).