(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

C21H29NO2 — CID 166655492

IUPAC(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2[C@@]3(C)CCC(=O)C=C3CC[C@@]2(C)C2CCC(N=O)[C@@]2(C)C1
InChIInChI=1S/C21H29NO2/c1-13-12-21(4)16(5-6-17(21)22-24)20(3)9-7-14-11-15(23)8-10-19(14,2)18(13)20/h11,16-17H,5-10,12H2,1-4H3/t16?,17?,19-,20-,21-/m0/s1
InChIKeyDOTFZFLZBJWOIN-WPZPHBQUSA-N
MW327.47 g/mol
LogP5.35
Rot. Bonds1

About (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 166655492) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID166655492
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C2[C@@]3(C)CCC(=O)C=C3CC[C@@]2(C)C2CCC(N=O)[C@@]2(C)C1
InChIInChI=1S/C21H29NO2/c1-13-12-21(4)16(5-6-17(21)22-24)20(3)9-7-14-11-15(23)8-10-19(14,2)18(13)20/h11,16-17H,5-10,12H2,1-4H3/t16?,17?,19-,20-,21-/m0/s1
InChIKeyDOTFZFLZBJWOIN-WPZPHBQUSA-N
XLogP5.35
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one 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

(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 85106774
(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 154270567
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154126392
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 157026692
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 166655492) is (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC1=C2[C@@]3(C)CCC(=O)C=C3CC[C@@]2(C)C2CCC(N=O)[C@@]2(C)C1.
What is the InChIKey of (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is DOTFZFLZBJWOIN-WPZPHBQUSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13-12-21(4)16(5-6-17(21)22-24)20(3)9-7-14-11-15(23)8-10-19(14,2)18(13)20/h11,16-17H,5-10,12H2,1-4H3/t16?,17?,19-,20-,21-/m0/s1.
What are the key properties of (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 327.47 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S)-8,10,11,13-tetramethyl-17-nitroso-2,6,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 166655492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).