1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one

C27H37NO2 — CID 11090831

IUPAC1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one
SMILESCC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(/C=C/N5CCCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H37NO2/c1-18(29)22-8-9-23-21-7-6-20-17-19(12-16-28-15-4-5-25(28)30)10-13-26(20,2)24(21)11-14-27(22,23)3/h6,12,16-17,21-24H,4-5,7-11,13-15H2,1-3H3/b16-12+/t21-,22?,23-,24-,26-,27+/m0/s1
InChIKeyKRGLKNJXIQXMPM-YEVLKWKESA-N
MW407.60 g/mol
LogP5.83
Rot. Bonds3

About 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one

1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one (PubChem CID 11090831) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one
PubChem CID11090831
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one
SMILESCC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(/C=C/N5CCCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H37NO2/c1-18(29)22-8-9-23-21-7-6-20-17-19(12-16-28-15-4-5-25(28)30)10-13-26(20,2)24(21)11-14-27(22,23)3/h6,12,16-17,21-24H,4-5,7-11,13-15H2,1-3H3/b16-12+/t21-,22?,23-,24-,26-,27+/m0/s1
InChIKeyKRGLKNJXIQXMPM-YEVLKWKESA-N
XLogP5.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one with MolForge

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Related Compounds

(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(3Z)-3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylidene]-5-methyl-1-benzofuran-2-one
CID 10813699
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158
1-[(8S,9S,10R,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57310152

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one (CID 11090831) is 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one is CC(=O)C1CC[C@H]2[C@@H]3CC=C4C=C(/C=C/N5CCCC5=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one?
The InChIKey is KRGLKNJXIQXMPM-YEVLKWKESA-N. The full InChI is InChI=1S/C27H37NO2/c1-18(29)22-8-9-23-21-7-6-20-17-19(12-16-28-15-4-5-25(28)30)10-13-26(20,2)24(21)11-14-27(22,23)3/h6,12,16-17,21-24H,4-5,7-11,13-15H2,1-3H3/b16-12+/t21-,22?,23-,24-,26-,27+/m0/s1.
What are the key properties of 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one?
1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one has a molecular weight of 407.60 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(8S,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 11090831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).