[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

C24H36O3 — CID 59429270

IUPAC[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45CCC(=O)C[C@H]4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O3/c1-15(25)27-19-8-10-23(2)16(14-19)3-5-20-21(23)9-12-24-11-7-18(26)13-17(24)4-6-22(20)24/h16-17,19-22H,3-14H2,1-2H3/t16-,17+,19+,20?,21?,22?,23-,24+/m0/s1
InChIKeyUKUJSDMJBPMSPI-YKVCWXRASA-N
MW372.55 g/mol
LogP5.31
Rot. Bonds1

About [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (PubChem CID 59429270) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.

Molecular Properties

Compound Name[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
PubChem CID59429270
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45CCC(=O)C[C@H]4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O3/c1-15(25)27-19-8-10-23(2)16(14-19)3-5-20-21(23)9-12-24-11-7-18(26)13-17(24)4-6-22(20)24/h16-17,19-22H,3-14H2,1-2H3/t16-,17+,19+,20?,21?,22?,23-,24+/m0/s1
InChIKeyUKUJSDMJBPMSPI-YKVCWXRASA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate with MolForge

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Related Compounds

(1R,2S,5R,10S,13S,14S,17R,19R)-17-hydroxy-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-7-one
CID 11484329
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(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,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
[(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,5R,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
[(5R,10S,14S,17R,19S)-8-isocyano-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429264
(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
[(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
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799

Frequently Asked Questions

What is the IUPAC name of [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The IUPAC name of [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (CID 59429270) is [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.
What is the SMILES notation for [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The canonical SMILES for [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3CC[C@]45CCC(=O)C[C@H]4CCC5C3CC[C@H]2C1.
What is the InChIKey of [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
The InChIKey is UKUJSDMJBPMSPI-YKVCWXRASA-N. The full InChI is InChI=1S/C24H36O3/c1-15(25)27-19-8-10-23(2)16(14-19)3-5-20-21(23)9-12-24-11-7-18(26)13-17(24)4-6-22(20)24/h16-17,19-22H,3-14H2,1-2H3/t16-,17+,19+,20?,21?,22?,23-,24+/m0/s1.
What are the key properties of [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate has a molecular weight of 372.55 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is sourced from PubChem (CID 59429270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).