[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate

C24H36O2 — CID 59429258

IUPAC[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45C=CCCC4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O2/c1-16(25)26-19-10-13-23(2)18(15-19)6-8-20-21(23)11-14-24-12-4-3-5-17(24)7-9-22(20)24/h4,12,17-22H,3,5-11,13-15H2,1-2H3/t17?,18-,19+,20?,21?,22?,23-,24+/m0/s1
InChIKeyQKUJKCNXXWDLIJ-BBUVERFTSA-N
MW356.55 g/mol
LogP5.91
Rot. Bonds1

About [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate

[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate (PubChem CID 59429258) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate.

Molecular Properties

Compound Name[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
PubChem CID59429258
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45C=CCCC4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O2/c1-16(25)26-19-10-13-23(2)18(15-19)6-8-20-21(23)11-14-24-12-4-3-5-17(24)7-9-22(20)24/h4,12,17-22H,3,5-11,13-15H2,1-2H3/t17?,18-,19+,20?,21?,22?,23-,24+/m0/s1
InChIKeyQKUJKCNXXWDLIJ-BBUVERFTSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429257
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 91553933
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572006
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(E)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572004
[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429264

Frequently Asked Questions

What is the IUPAC name of [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The IUPAC name of [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate (CID 59429258) is [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate.
What is the SMILES notation for [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The canonical SMILES for [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45C=CCCC4CCC5C3CC[C@H]2C1.
What is the InChIKey of [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The InChIKey is QKUJKCNXXWDLIJ-BBUVERFTSA-N. The full InChI is InChI=1S/C24H36O2/c1-16(25)26-19-10-13-23(2)18(15-19)6-8-20-21(23)11-14-24-12-4-3-5-17(24)7-9-22(20)24/h4,12,17-22H,3,5-11,13-15H2,1-2H3/t17?,18-,19+,20?,21?,22?,23-,24+/m0/s1.
What are the key properties of [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate has a molecular weight of 356.55 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate is sourced from PubChem (CID 59429258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).