[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate

C24H36O3 — CID 59429257

IUPAC[(5S,10R,14S,17R,19S)-6-hydroxy-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=CCC(O)[C@H]4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O3/c1-15(25)27-17-9-12-23(2)16(14-17)5-6-18-19(23)10-13-24-11-3-4-22(26)21(24)8-7-20(18)24/h3,11,16-22,26H,4-10,12-14H2,1-2H3/t16-,17+,18?,19?,20?,21+,22?,23-,24-/m0/s1
InChIKeyBFBIHQKMCSAJIM-POAXBQRSSA-N
MW372.55 g/mol
LogP4.88
Rot. Bonds1

About [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate

[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate (PubChem CID 59429257) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate.

Molecular Properties

Compound Name[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
PubChem CID59429257
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(5S,10R,14S,17R,19S)-6-hydroxy-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=CCC(O)[C@H]4CCC5C3CC[C@H]2C1
InChIInChI=1S/C24H36O3/c1-15(25)27-17-9-12-23(2)16(14-17)5-6-18-19(23)10-13-24-11-3-4-22(26)21(24)8-7-20(18)24/h3,11,16-22,26H,4-10,12-14H2,1-2H3/t16-,17+,18?,19?,20?,21+,22?,23-,24-/m0/s1
InChIKeyBFBIHQKMCSAJIM-POAXBQRSSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(10R,14S,17R,19S)-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate
CID 59429258
[(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
[(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,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
(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,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(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
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(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

Frequently Asked Questions

What is the IUPAC name of [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The IUPAC name of [(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) is [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate.
What is the SMILES notation for [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The canonical SMILES for [(5S,10R,14S,17R,19S)-6-hydroxy-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=CCC(O)[C@H]4CCC5C3CC[C@H]2C1.
What is the InChIKey of [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
The InChIKey is BFBIHQKMCSAJIM-POAXBQRSSA-N. The full InChI is InChI=1S/C24H36O3/c1-15(25)27-17-9-12-23(2)16(14-17)5-6-18-19(23)10-13-24-11-3-4-22(26)21(24)8-7-20(18)24/h3,11,16-22,26H,4-10,12-14H2,1-2H3/t16-,17+,18?,19?,20?,21+,22?,23-,24-/m0/s1.
What are the key properties of [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate?
[(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate has a molecular weight of 372.55 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10R,14S,17R,19S)-6-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicos-8-enyl] acetate is sourced from PubChem (CID 59429257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).