CID 89173128

C12H22BIO3PS — CID 89173128

IUPAC—
SMILESC/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11+,12-/m0/s1
InChIKeyGLFHCVSJIVHKBM-PLYWBUAHSA-N
MW415.06 g/mol
LogP3.19
Rot. Bonds6

About CID 89173128

CID 89173128 (PubChem CID 89173128) has the molecular formula C12H22BIO3PS and a molecular weight of 415.06 g/mol.

Molecular Properties

Compound NameCID 89173128
PubChem CID89173128
Molecular FormulaC12H22BIO3PS
Molecular Weight415.06 g/mol
Exact Mass415.02
IUPAC Name—
SMILESC/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11+,12-/m0/s1
InChIKeyGLFHCVSJIVHKBM-PLYWBUAHSA-N
XLogP3.19
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 89173128 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 89173128?
The IUPAC name of CID 89173128 (CID 89173128) is not available.
What is the SMILES notation for CID 89173128?
The canonical SMILES for CID 89173128 is C/C(=C\I)[C@@H]1O[C@H](CCO[B]PS)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of CID 89173128?
The InChIKey is GLFHCVSJIVHKBM-PLYWBUAHSA-N. The full InChI is InChI=1S/C12H22BIO3PS/c1-7(6-14)12-9(3)11(15)8(2)10(17-12)4-5-16-13-18-19/h6,8-12,15,18-19H,4-5H2,1-3H3/b7-6+/t8-,9+,10+,11+,12-/m0/s1.
What are the key properties of CID 89173128?
CID 89173128 has a molecular weight of 415.06 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89173128 is sourced from PubChem (CID 89173128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).