(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H27NO2 — CID 57184820

IUPAC(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C=CC12
InChIInChI=1S/C21H27NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h4-5,8,13-15,17,22H,6-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1
InChIKeyORECNMPMDRWCMP-QXNOESFKSA-N
MW325.45 g/mol
LogP4.13
Rot. Bonds1

About (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57184820) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57184820
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C=CC12
InChIInChI=1S/C21H27NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h4-5,8,13-15,17,22H,6-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1
InChIKeyORECNMPMDRWCMP-QXNOESFKSA-N
XLogP4.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3E)-Pregn-4-ene-3,20-dione 3-oxime
CID 44217130
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 90838626
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57034399
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57035918
(8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57053437
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57079765
(8R,9S,10R,13S,14S)-2-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57096827
(1S,8S,9S,10R,13S,14S)-1-fluoro-4-imino-10,13-dimethyl-2-methylidene-5,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57109380
(8R,9S,10R,13S,14S)-6-fluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57123722
(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57180790
(8R,9S,10S,13S,14S)-2,6-difluoro-4-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57185953
(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57215785

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57184820) is (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@]2(C)C3=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C=CC12.
What is the InChIKey of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ORECNMPMDRWCMP-QXNOESFKSA-N. The full InChI is InChI=1S/C21H27NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h4-5,8,13-15,17,22H,6-7,9-11H2,1-3H3/b22-19-/t13-,14+,15-,17?,20+,21+/m0/s1.
What are the key properties of (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 325.45 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,17S)-17-acetyl-4-imino-10,13-dimethyl-2,5,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).