CID 163190142

C26H42O6 — CID 163190142

IUPAC—
SMILESCCCCO[C@H]1OC(=O)C[C@]12CC[C@]1(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C
InChIInChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m0/s1
InChIKeyCFJIARCTYBJYBE-VZTUBQQKSA-N
MW450.62 g/mol
LogP5.17
Rot. Bonds5

About CID 163190142

CID 163190142 (PubChem CID 163190142) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol.

Molecular Properties

Compound NameCID 163190142
PubChem CID163190142
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name—
SMILESCCCCO[C@H]1OC(=O)C[C@]12CC[C@]1(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C
InChIInChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m0/s1
InChIKeyCFJIARCTYBJYBE-VZTUBQQKSA-N
XLogP5.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of CID 163190142?
The IUPAC name of CID 163190142 (CID 163190142) is not available.
What is the SMILES notation for CID 163190142?
The canonical SMILES for CID 163190142 is CCCCO[C@H]1OC(=O)C[C@]12CC[C@]1(O2)[C@@H](C)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C.
What is the InChIKey of CID 163190142?
The InChIKey is CFJIARCTYBJYBE-VZTUBQQKSA-N. The full InChI is InChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m0/s1.
What are the key properties of CID 163190142?
CID 163190142 has a molecular weight of 450.62 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163190142 is sourced from PubChem (CID 163190142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).