Hydroxyancepsenolide acetate

C24H38O6 — CID 23427797

IUPAC[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate
SMILESC[C@H]1C=C(C(=O)O1)CCCCCCCCCCCC[C@H]2[C@H]([C@@H](OC2=O)C)OC(=O)C
InChIInChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1
InChIKeyFXNASNSEMIBZQX-GPHNJDIKSA-N
MW422.60 g/mol
LogP6.70
Rot. Bonds15

About Hydroxyancepsenolide acetate

Hydroxyancepsenolide acetate (PubChem CID 23427797) has the molecular formula C24H38O6 and a molecular weight of 422.60 g/mol. Its IUPAC name is [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound NameHydroxyancepsenolide acetate
PubChem CID23427797
Molecular FormulaC24H38O6
Molecular Weight422.60 g/mol
Exact Mass422.27
IUPAC Name[(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate
SMILESC[C@H]1C=C(C(=O)O1)CCCCCCCCCCCC[C@H]2[C@H]([C@@H](OC2=O)C)OC(=O)C
InChIInChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1
InChIKeyFXNASNSEMIBZQX-GPHNJDIKSA-N
XLogP6.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity611

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Hydroxyancepsenolide acetate?
The IUPAC name of Hydroxyancepsenolide acetate (CID 23427797) is [(2S,3R,4S)-2-methyl-4-[12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for Hydroxyancepsenolide acetate?
The canonical SMILES for Hydroxyancepsenolide acetate is C[C@H]1C=C(C(=O)O1)CCCCCCCCCCCC[C@H]2[C@H]([C@@H](OC2=O)C)OC(=O)C.
What is the InChIKey of Hydroxyancepsenolide acetate?
The InChIKey is FXNASNSEMIBZQX-GPHNJDIKSA-N. The full InChI is InChI=1S/C24H38O6/c1-17-16-20(23(26)28-17)14-12-10-8-6-4-5-7-9-11-13-15-21-22(30-19(3)25)18(2)29-24(21)27/h16-18,21-22H,4-15H2,1-3H3/t17-,18-,21-,22-/m0/s1.
What are the key properties of Hydroxyancepsenolide acetate?
Hydroxyancepsenolide acetate has a molecular weight of 422.60 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Hydroxyancepsenolide acetate is sourced from PubChem (CID 23427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).