3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate

C23H34O2 — CID 154464470

IUPAC3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate
SMILESCC(=O)OC1CCC2C(CCC3C4CCC5CCC=C5C4CCC23)C1
InChIInChI=1S/C23H34O2/c1-14(24)25-17-7-10-19-16(13-17)6-9-23-21(19)12-11-20-18-4-2-3-15(18)5-8-22(20)23/h4,15-17,19-23H,2-3,5-13H2,1H3
InChIKeyMESNFFHWWJLFOF-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.52
Rot. Bonds1

About 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate

3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate (PubChem CID 154464470) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate.

Molecular Properties

Compound Name3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate
PubChem CID154464470
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate
SMILESCC(=O)OC1CCC2C(CCC3C4CCC5CCC=C5C4CCC23)C1
InChIInChI=1S/C23H34O2/c1-14(24)25-17-7-10-19-16(13-17)6-9-23-21(19)12-11-20-18-4-2-3-15(18)5-8-22(20)23/h4,15-17,19-23H,2-3,5-13H2,1H3
InChIKeyMESNFFHWWJLFOF-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate with MolForge

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Related Compounds

[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22800013
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[(2R,4aS,4bR,8S,8aR,10aR)-8-(2-cyanoethyl)-7-methylidene-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] acetate
CID 11130873
[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 135050585
[(3S,5R,8S,9S,10R,13R,14R,16E,17R)-17-acetyloxy-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90350258
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
ethyl 2-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 15542312
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-aminopropanoate
CID 140607692
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(4aS,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-yl] acetate
CID 11903962
methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 57362749

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate?
The IUPAC name of 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate (CID 154464470) is 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate.
What is the SMILES notation for 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate?
The canonical SMILES for 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate is CC(=O)OC1CCC2C(CCC3C4CCC5CCC=C5C4CCC23)C1.
What is the InChIKey of 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate?
The InChIKey is MESNFFHWWJLFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-14(24)25-17-7-10-19-16(13-17)6-9-23-21(19)12-11-20-18-4-2-3-15(18)5-8-22(20)23/h4,15-17,19-23H,2-3,5-13H2,1H3.
What are the key properties of 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate?
3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate has a molecular weight of 342.52 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate is sourced from PubChem (CID 154464470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).