2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate

C22H32O3 — CID 175632206

IUPAC2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OCCC1CCC2C3=CC=C4CC(O)CCC4C3CCC12C
InChIInChI=1S/C22H32O3/c1-14(23)25-12-10-16-4-8-21-20-6-3-15-13-17(24)5-7-18(15)19(20)9-11-22(16,21)2/h3,6,16-19,21,24H,4-5,7-13H2,1-2H3
InChIKeyJLQYZVMTMSVOCS-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.41
Rot. Bonds3

About 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate

2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate (PubChem CID 175632206) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate.

Molecular Properties

Compound Name2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
PubChem CID175632206
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OCCC1CCC2C3=CC=C4CC(O)CCC4C3CCC12C
InChIInChI=1S/C22H32O3/c1-14(23)25-12-10-16-4-8-21-20-6-3-15-13-17(24)5-7-18(15)19(20)9-11-22(16,21)2/h3,6,16-19,21,24H,4-5,7-13H2,1-2H3
InChIKeyJLQYZVMTMSVOCS-UHFFFAOYSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate with MolForge

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Related Compounds

2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl acetate
CID 143095177
2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate
CID 56978940
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 57260783
2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 91068731
[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57144203
[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
(3S,13R,17S)-13-methyl-17-octyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 58821028
2-(3-oxocyclobutyl)ethyl acetate
CID 72736668
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720
ethane;17-(4-hydroxy-5,5-dimethylhexyl)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142332982
2-[(8R,9S,10R,13R,14S,17S)-13-methyl-3-oxospiro[1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]ethyl hydrogen carbonate
CID 68735249

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The IUPAC name of 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate (CID 175632206) is 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate.
What is the SMILES notation for 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The canonical SMILES for 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate is CC(=O)OCCC1CCC2C3=CC=C4CC(O)CCC4C3CCC12C.
What is the InChIKey of 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
The InChIKey is JLQYZVMTMSVOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(23)25-12-10-16-4-8-21-20-6-3-15-13-17(24)5-7-18(15)19(20)9-11-22(16,21)2/h3,6,16-19,21,24H,4-5,7-13H2,1-2H3.
What are the key properties of 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate?
2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate has a molecular weight of 344.50 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-13-methyl-1,2,3,4,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate is sourced from PubChem (CID 175632206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).