(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

C22H29NO2 — CID 57025727

IUPAC(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H29NO2/c1-11-10-16(24)20(23)19-13(3)12(2)18-14-6-7-17(25)21(14,4)9-8-15(18)22(11,19)5/h10,12,14-15,18-19,23H,3,6-9H2,1-2,4-5H3/b23-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1
InChIKeyRTVOCMSKNPTPGR-CQWYRHMOSA-N
MW339.48 g/mol
LogP4.38
Rot. Bonds

About (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57025727) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57025727
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H29NO2/c1-11-10-16(24)20(23)19-13(3)12(2)18-14-6-7-17(25)21(14,4)9-8-15(18)22(11,19)5/h10,12,14-15,18-19,23H,3,6-9H2,1-2,4-5H3/b23-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1
InChIKeyRTVOCMSKNPTPGR-CQWYRHMOSA-N
XLogP4.38
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.38
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 (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

Androstenedione
CID 6128
6alpha-Methylandrostenedione
CID 11722357
(+)-Estr-4-ene-3,17-dione
CID 92834
Atamestane
CID 57050
delta(Sup4)-Androstene-3,17-dione
CID 6432604
(13S)-13-methyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
CID 10221133
13-Methyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 623313
(6R,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 9839853
17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 9996560
10beta-Ethyl-estra-4-ene-3,17-dione
CID 18599501
7alpha-Methylandrost-4ene-3,17-dione
CID 23383196
(2R,8R,9S,10R,13S,14S)-2-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69828765

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 57025727) is (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RTVOCMSKNPTPGR-CQWYRHMOSA-N. The full InChI is InChI=1S/C22H29NO2/c1-11-10-16(24)20(23)19-13(3)12(2)18-14-6-7-17(25)21(14,4)9-8-15(18)22(11,19)5/h10,12,14-15,18-19,23H,3,6-9H2,1-2,4-5H3/b23-20+/t12-,14+,15+,18+,19?,21+,22-/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 339.48 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S)-4-imino-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57025727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).