(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

C21H28O4 — CID 541211

IUPAC(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCOC12C=CC(=O)C=C1C1CCC3(C)C(OC(C)=O)CCC3C1CC2
InChIInChI=1S/C21H28O4/c1-13(22)25-19-5-4-17-15-8-11-21(24-3)10-6-14(23)12-18(21)16(15)7-9-20(17,19)2/h6,10,12,15-17,19H,4-5,7-9,11H2,1-3H3
InChIKeyNXEACZWFRKYPHS-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.60
Rot. Bonds2

About (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 541211) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
PubChem CID541211
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCOC12C=CC(=O)C=C1C1CCC3(C)C(OC(C)=O)CCC3C1CC2
InChIInChI=1S/C21H28O4/c1-13(22)25-19-5-4-17-15-8-11-21(24-3)10-6-14(23)12-18(21)16(15)7-9-20(17,19)2/h6,10,12,15-17,19H,4-5,7-9,11H2,1-3H3
InChIKeyNXEACZWFRKYPHS-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
CID 90470925
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(6R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99574109
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 126969034

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (CID 541211) is (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is COC12C=CC(=O)C=C1C1CCC3(C)C(OC(C)=O)CCC3C1CC2.
What is the InChIKey of (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is NXEACZWFRKYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-13(22)25-19-5-4-17-15-8-11-21(24-3)10-6-14(23)12-18(21)16(15)7-9-20(17,19)2/h6,10,12,15-17,19H,4-5,7-9,11H2,1-3H3.
What are the key properties of (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
(5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 344.45 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-13-methyl-2-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 541211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).