(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H27NO2 — CID 57084479

IUPAC(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C=C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H27NO2/c1-4-12-11-15-19(22)16(23)8-10-20(15,2)14-7-9-21(3)13(18(12)14)5-6-17(21)24/h4,11,13-15,18,22H,1,5-10H2,2-3H3/b22-19-/t13-,14-,15?,18-,20+,21-/m0/s1
InChIKeyKGORZLKWSHJEGY-DTINUWPQSA-N
MW325.45 g/mol
LogP4.13
Rot. Bonds1

About (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57084479) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57084479
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C=C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H27NO2/c1-4-12-11-15-19(22)16(23)8-10-20(15,2)14-7-9-21(3)13(18(12)14)5-6-17(21)24/h4,11,13-15,18,22H,1,5-10H2,2-3H3/b22-19-/t13-,14-,15?,18-,20+,21-/m0/s1
InChIKeyKGORZLKWSHJEGY-DTINUWPQSA-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'}

Analyze (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

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CID 65886
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356163
Progesterone 20-oxime
CID 12019760
(3E)-Pregn-4-ene-3,20-dione 3-oxime
CID 44217130
3-hydroxyimino-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 494006
(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
(6R,8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-(trifluoromethyl)-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57008433
(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
(7S,8R,9S,10R,13S,14S)-7-(fluoromethyl)-4-imino-10,13-dimethyl-6-methylidene-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57064257
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57084479) is (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)CC[C@@]2(C)C1C=C(C=C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is KGORZLKWSHJEGY-DTINUWPQSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-12-11-15-19(22)16(23)8-10-20(15,2)14-7-9-21(3)13(18(12)14)5-6-17(21)24/h4,11,13-15,18,22H,1,5-10H2,2-3H3/b22-19-/t13-,14-,15?,18-,20+,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione 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 (8R,9S,10R,13S,14S)-7-ethenyl-4-imino-10,13-dimethyl-1,2,5,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57084479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).