[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

C24H28O4 — CID 40654525

IUPAC[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC[C@]12CCc3c(ccc4c(C)c(OC(C)=O)ccc34)[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H28O4/c1-5-24-13-12-19-18-8-10-22(27-15(3)25)14(2)17(18)6-7-20(19)21(24)9-11-23(24)28-16(4)26/h6-8,10,21,23H,5,9,11-13H2,1-4H3/t21-,23-,24-/m0/s1
InChIKeyZNHWDMDURSRFGN-XWGVYQGASA-N
MW380.48 g/mol
LogP5.23
Rot. Bonds3

About [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 40654525) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID40654525
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC[C@]12CCc3c(ccc4c(C)c(OC(C)=O)ccc34)[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H28O4/c1-5-24-13-12-19-18-8-10-22(27-15(3)25)14(2)17(18)6-7-20(19)21(24)9-11-23(24)28-16(4)26/h6-8,10,21,23H,5,9,11-13H2,1-4H3/t21-,23-,24-/m0/s1
InChIKeyZNHWDMDURSRFGN-XWGVYQGASA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
CID 23267703
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate
CID 58636069
[(8R,9S,13S,14S,17S)-17-acetyloxy-8-ethyl-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-sulfamoylbenzoate
CID 16662580
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
1-acetyloxy-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 174501527

Frequently Asked Questions

What is the IUPAC name of [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 40654525) is [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is CC[C@]12CCc3c(ccc4c(C)c(OC(C)=O)ccc34)[C@@H]1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ZNHWDMDURSRFGN-XWGVYQGASA-N. The full InChI is InChI=1S/C24H28O4/c1-5-24-13-12-19-18-8-10-22(27-15(3)25)14(2)17(18)6-7-20(19)21(24)9-11-23(24)28-16(4)26/h6-8,10,21,23H,5,9,11-13H2,1-4H3/t21-,23-,24-/m0/s1.
What are the key properties of [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 380.48 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 40654525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).