(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

C22H32O6 — CID 162841876

IUPAC(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C2C(OC(C)=O)CC3C4(C)CCC(=O)C(C)(C)C4CC(O)C3(C1O)C2O
InChIInChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-14,16-19,25-27H,1,6-9H2,2-5H3
InChIKeyQBGKGAFLDOWIBC-UHFFFAOYSA-N
MW392.49 g/mol
LogP1.61
Rot. Bonds1

About (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (PubChem CID 162841876) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

Molecular Properties

Compound Name(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
PubChem CID162841876
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C2C(OC(C)=O)CC3C4(C)CCC(=O)C(C)(C)C4CC(O)C3(C1O)C2O
InChIInChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-14,16-19,25-27H,1,6-9H2,2-5H3
InChIKeyQBGKGAFLDOWIBC-UHFFFAOYSA-N
XLogP1.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 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

[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
CID 10626065
methyl (2S,4aS,4bS,5S,6aR,10aS,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 125038282
[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
CID 162856174
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate
CID 143935396
[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 23426323
[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
CID 22216282
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91450103
(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
CID 134353353
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313

Frequently Asked Questions

What is the IUPAC name of (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The IUPAC name of (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (CID 162841876) is (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.
What is the SMILES notation for (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The canonical SMILES for (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is C=C1C2C(OC(C)=O)CC3C4(C)CCC(=O)C(C)(C)C4CC(O)C3(C1O)C2O.
What is the InChIKey of (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The InChIKey is QBGKGAFLDOWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-14,16-19,25-27H,1,6-9H2,2-5H3.
What are the key properties of (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate has a molecular weight of 392.49 g/mol, XLogP of 1.61, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is sourced from PubChem (CID 162841876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).