14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

C22H28O4 — CID 20526891

IUPAC14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
SMILESCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C34OC4CC21C
InChIInChI=1S/C22H28O4/c1-12-9-17-15-6-8-21(25,13(2)23)20(15,4)11-18-22(17,26-18)19(3)7-5-14(24)10-16(12)19/h5,7,10,12,15,17-18,25H,6,8-9,11H2,1-4H3
InChIKeySIYXFDGWCLUFNE-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.99
Rot. Bonds1

About 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one (PubChem CID 20526891) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one.

Molecular Properties

Compound Name14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
PubChem CID20526891
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
SMILESCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C34OC4CC21C
InChIInChI=1S/C22H28O4/c1-12-9-17-15-6-8-21(25,13(2)23)20(15,4)11-18-22(17,26-18)19(3)7-5-14(24)10-16(12)19/h5,7,10,12,15,17-18,25H,6,8-9,11H2,1-4H3
InChIKeySIYXFDGWCLUFNE-UHFFFAOYSA-N
XLogP2.99
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,8S,10S,11S,14R,15S,17S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 87521433
[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407
[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035406
(6S,8R,9S,10S,11S,13S,14R,17S)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918633
(6R,8R,9R,10S,11S,13R,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6604245
(1S,2S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171035317
(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 88761938
9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90909396

Frequently Asked Questions

What is the IUPAC name of 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The IUPAC name of 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one (CID 20526891) is 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one.
What is the SMILES notation for 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The canonical SMILES for 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one is CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C34OC4CC21C.
What is the InChIKey of 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
The InChIKey is SIYXFDGWCLUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-12-9-17-15-6-8-21(25,13(2)23)20(15,4)11-18-22(17,26-18)19(3)7-5-14(24)10-16(12)19/h5,7,10,12,15,17-18,25H,6,8-9,11H2,1-4H3.
What are the key properties of 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one?
14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one has a molecular weight of 356.46 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one is sourced from PubChem (CID 20526891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).