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

C20H25NO2 — CID 56987870

IUPAC(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-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@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,17,21H,1,4-6,8,10H2,2-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyRNQAXEKLXUPJEO-KXXVZZLGSA-N
MW311.43 g/mol
LogP3.74
Rot. Bonds

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

(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 56987870) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID56987870
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-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@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,17,21H,1,4-6,8,10H2,2-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1
InChIKeyRNQAXEKLXUPJEO-KXXVZZLGSA-N
XLogP3.74
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.74
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 (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Androsta-1,4-diene-3,17-dione
CID 13472
Guggulsterone
CID 6450278
E-Guggulsterone
CID 6439929
1-Dehydroprogesterone
CID 247929
10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 2192
Androsta-1,4-diene-3,11,17-trione
CID 111330
(Z)-Gugglesterone
CID 6510278
4-Aminoandrosta-1,4,6-Triene-3,17-Dione
CID 65886
(8S)-2,8,15-trimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-diene-5,14-dione
CID 23644968
(8S)-8-ethyl-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-diene-5,14-dione
CID 23644969
(8S)-2,15-dimethyl-8-propyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-diene-5,14-dione
CID 23644970
(8S)-8-butyl-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-3,6-diene-5,14-dione
CID 23644971

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 56987870) is (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-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@@]2(C)C1C(=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)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RNQAXEKLXUPJEO-KXXVZZLGSA-N. The full InChI is InChI=1S/C20H25NO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,17,21H,1,4-6,8,10H2,2-3H3/b21-18+/t12-,13-,14-,17?,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 311.43 g/mol, XLogP of 3.74, 0 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)-4-imino-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 56987870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).