[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate

C22H28O5 — CID 101316944

IUPAC[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C
InChIInChI=1S/C22H28O5/c1-12(23)27-16-9-10-22(6)15(20(16,2)3)8-7-13-11-14(21(4,5)26)18(24)19(25)17(13)22/h7-8,11,16,25-26H,9-10H2,1-6H3/t16-,22-/m0/s1
InChIKeyFSEFUWQUKRIMQB-AOMKIAJQSA-N
MW372.46 g/mol
LogP3.70
Rot. Bonds2

About [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate

[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate (PubChem CID 101316944) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
PubChem CID101316944
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C
InChIInChI=1S/C22H28O5/c1-12(23)27-16-9-10-22(6)15(20(16,2)3)8-7-13-11-14(21(4,5)26)18(24)19(25)17(13)22/h7-8,11,16,25-26H,9-10H2,1-6H3/t16-,22-/m0/s1
InChIKeyFSEFUWQUKRIMQB-AOMKIAJQSA-N
XLogP3.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] (E)-3-phenylprop-2-enoate
CID 10049125
[(2S,4aS)-5,6,8,10-tetrahydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 91742730
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
[(7R)-3,3,7,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 5319905
[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 20979833
[(8aS)-5,5,6,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl] acetate
CID 54470961
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1R)-4b,8,8,10a-tetramethyl-7-oxo-1,2,3,5,6,10-hexahydrophenanthren-1-yl] acetate
CID 70672709
[(3S,9R,10R,13R,14R,17S)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-4,4,10,13-tetramethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51398192
methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
CID 541339
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate (CID 101316944) is [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3C=C(C(C)(C)O)C(=O)C(O)=C32)C1(C)C.
What is the InChIKey of [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The InChIKey is FSEFUWQUKRIMQB-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H28O5/c1-12(23)27-16-9-10-22(6)15(20(16,2)3)8-7-13-11-14(21(4,5)26)18(24)19(25)17(13)22/h7-8,11,16,25-26H,9-10H2,1-6H3/t16-,22-/m0/s1.
What are the key properties of [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
[(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-6-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate is sourced from PubChem (CID 101316944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).