CID 91523403

C26H39ClO5 — CID 91523403

IUPAC—
SMILESCC.C[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H33ClO5.C2H6/c1-15-10-18-17-8-7-16-6-4-5-9-20(16,2)23(17,25)19(26)11-21(18,3)24(15)22(29-14-30-24)12-27-13-28-22;1-2/h5-6,9,15,17-19,26H,4,7-8,10-14H2,1-3H3;1-2H3/t15-,17+,18+,19+,20+,21+,22?,23+,24-;/m1./s1
InChIKeyHXRYRWVCIMKTMK-CXZMJDMSSA-N
MW467.05 g/mol
LogP5.16
Rot. Bonds

About CID 91523403

CID 91523403 (PubChem CID 91523403) has the molecular formula C26H39ClO5 and a molecular weight of 467.05 g/mol.

Molecular Properties

Compound NameCID 91523403
PubChem CID91523403
Molecular FormulaC26H39ClO5
Molecular Weight467.05 g/mol
Exact Mass466.25
IUPAC Name—
SMILESCC.C[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
InChIInChI=1S/C24H33ClO5.C2H6/c1-15-10-18-17-8-7-16-6-4-5-9-20(16,2)23(17,25)19(26)11-21(18,3)24(15)22(29-14-30-24)12-27-13-28-22;1-2/h5-6,9,15,17-19,26H,4,7-8,10-14H2,1-3H3;1-2H3/t15-,17+,18+,19+,20+,21+,22?,23+,24-;/m1./s1
InChIKeyHXRYRWVCIMKTMK-CXZMJDMSSA-N
XLogP5.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91523403?
The IUPAC name of CID 91523403 (CID 91523403) is not available.
What is the SMILES notation for CID 91523403?
The canonical SMILES for CID 91523403 is CC.C[C@@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.
What is the InChIKey of CID 91523403?
The InChIKey is HXRYRWVCIMKTMK-CXZMJDMSSA-N. The full InChI is InChI=1S/C24H33ClO5.C2H6/c1-15-10-18-17-8-7-16-6-4-5-9-20(16,2)23(17,25)19(26)11-21(18,3)24(15)22(29-14-30-24)12-27-13-28-22;1-2/h5-6,9,15,17-19,26H,4,7-8,10-14H2,1-3H3;1-2H3/t15-,17+,18+,19+,20+,21+,22?,23+,24-;/m1./s1.
What are the key properties of CID 91523403?
CID 91523403 has a molecular weight of 467.05 g/mol, XLogP of 5.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91523403 is sourced from PubChem (CID 91523403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).