(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate

C23H32O4 — CID 5136629

IUPAC(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate
SMILESCC(=O)OC1(C)CCC2C3CCC(=O)C4(C)C(=O)CCC4(C)C3=CCC21C
InChIInChI=1S/C23H32O4/c1-14(24)27-22(4)13-9-16-15-6-7-18(25)23(5)19(26)10-12-21(23,3)17(15)8-11-20(16,22)2/h8,15-16H,6-7,9-13H2,1-5H3
InChIKeyNNHQNBHUTYESDN-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.41
Rot. Bonds1

About (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate

(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate (PubChem CID 5136629) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate.

Molecular Properties

Compound Name(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate
PubChem CID5136629
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate
SMILESCC(=O)OC1(C)CCC2C3CCC(=O)C4(C)C(=O)CCC4(C)C3=CCC21C
InChIInChI=1S/C23H32O4/c1-14(24)27-22(4)13-9-16-15-6-7-18(25)23(5)19(26)10-12-21(23,3)17(15)8-11-20(16,22)2/h8,15-16H,6-7,9-13H2,1-5H3
InChIKeyNNHQNBHUTYESDN-UHFFFAOYSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 91288101
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 3083144
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
[(10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213179
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
CID 54003853

Frequently Asked Questions

What is the IUPAC name of (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate?
The IUPAC name of (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate (CID 5136629) is (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate.
What is the SMILES notation for (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate?
The canonical SMILES for (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate is CC(=O)OC1(C)CCC2C3CCC(=O)C4(C)C(=O)CCC4(C)C3=CCC21C.
What is the InChIKey of (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate?
The InChIKey is NNHQNBHUTYESDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-14(24)27-22(4)13-9-16-15-6-7-18(25)23(5)19(26)10-12-21(23,3)17(15)8-11-20(16,22)2/h8,15-16H,6-7,9-13H2,1-5H3.
What are the key properties of (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate?
(2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate has a molecular weight of 372.51 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,14,15-tetramethyl-5,7-dioxo-14-tetracyclo[8.7.0.02,6.011,15]heptadec-1(17)-enyl) acetate is sourced from PubChem (CID 5136629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).