CID 169428370

C27H54BO14P2 — CID 169428370

IUPAC—
SMILESC.CCOP(=O)(OCC)C(O)C(=O)O.CCOP(=O)(OCC)C1OC2(CCCCC2)OC1=O.COC1(OC)CCCCC1.[B]
InChIInChI=1S/C12H21O6P.C8H16O2.C6H13O6P.CH4.B/c1-3-15-19(14,16-4-2)11-10(13)17-12(18-11)8-6-5-7-9-12;1-9-8(10-2)6-4-3-5-7-8;1-3-11-13(10,12-4-2)6(9)5(7)8;;/h11H,3-9H2,1-2H3;3-7H2,1-2H3;6,9H,3-4H2,1-2H3,(H,7,8);1H4;
InChIKeySODPVMIQSNZXSU-UHFFFAOYSA-N
MW675.48 g/mol
LogP5.66
Rot. Bonds13

About CID 169428370

CID 169428370 (PubChem CID 169428370) has the molecular formula C27H54BO14P2 and a molecular weight of 675.48 g/mol.

Molecular Properties

Compound NameCID 169428370
PubChem CID169428370
Molecular FormulaC27H54BO14P2
Molecular Weight675.48 g/mol
Exact Mass675.31
IUPAC Name—
SMILESC.CCOP(=O)(OCC)C(O)C(=O)O.CCOP(=O)(OCC)C1OC2(CCCCC2)OC1=O.COC1(OC)CCCCC1.[B]
InChIInChI=1S/C12H21O6P.C8H16O2.C6H13O6P.CH4.B/c1-3-15-19(14,16-4-2)11-10(13)17-12(18-11)8-6-5-7-9-12;1-9-8(10-2)6-4-3-5-7-8;1-3-11-13(10,12-4-2)6(9)5(7)8;;/h11H,3-9H2,1-2H3;3-7H2,1-2H3;6,9H,3-4H2,1-2H3,(H,7,8);1H4;
InChIKeySODPVMIQSNZXSU-UHFFFAOYSA-N
XLogP5.66
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 169428370 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 169428370?
The IUPAC name of CID 169428370 (CID 169428370) is not available.
What is the SMILES notation for CID 169428370?
The canonical SMILES for CID 169428370 is C.CCOP(=O)(OCC)C(O)C(=O)O.CCOP(=O)(OCC)C1OC2(CCCCC2)OC1=O.COC1(OC)CCCCC1.[B].
What is the InChIKey of CID 169428370?
The InChIKey is SODPVMIQSNZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P.C8H16O2.C6H13O6P.CH4.B/c1-3-15-19(14,16-4-2)11-10(13)17-12(18-11)8-6-5-7-9-12;1-9-8(10-2)6-4-3-5-7-8;1-3-11-13(10,12-4-2)6(9)5(7)8;;/h11H,3-9H2,1-2H3;3-7H2,1-2H3;6,9H,3-4H2,1-2H3,(H,7,8);1H4;.
What are the key properties of CID 169428370?
CID 169428370 has a molecular weight of 675.48 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428370 is sourced from PubChem (CID 169428370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).