(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C24H37N3O3 — CID 123479609

IUPAC(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(=NO[C@@H]3CCC[C@@H]3N)CC1C(N=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37N3O3/c1-23-10-8-14(27-30-21-5-3-4-19(21)25)12-18(23)20(26-29)13-15-16-6-7-22(28)24(16,2)11-9-17(15)23/h15-21H,3-13,25H2,1-2H3/t15-,16-,17-,18?,19-,20?,21+,23+,24-/m0/s1
InChIKeyYUZODAATZIHELD-QIYLNEMFSA-N
MW415.58 g/mol
LogP4.60
Rot. Bonds3

About (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 123479609) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID123479609
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(=NO[C@@H]3CCC[C@@H]3N)CC1C(N=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37N3O3/c1-23-10-8-14(27-30-21-5-3-4-19(21)25)12-18(23)20(26-29)13-15-16-6-7-22(28)24(16,2)11-9-17(15)23/h15-21H,3-13,25H2,1-2H3/t15-,16-,17-,18?,19-,20?,21+,23+,24-/m0/s1
InChIKeyYUZODAATZIHELD-QIYLNEMFSA-N
XLogP4.60
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-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

(6S,8R,9S,10S,13S,14S)-3-(2-aminocyclopentyl)oxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709864
(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24783343
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87709576
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
(5R,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-5-hydroxy-10,13-dimethyl-7-methylidene-2,4,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87710002
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654032
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 140542557
(3E,5R,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 46906373
(3Z,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-6-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87726353
N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
CID 46906275
methyl (8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 173142135

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 123479609) is (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC(=NO[C@@H]3CCC[C@@H]3N)CC1C(N=O)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)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YUZODAATZIHELD-QIYLNEMFSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-23-10-8-14(27-30-21-5-3-4-19(21)25)12-18(23)20(26-29)13-15-16-6-7-22(28)24(16,2)11-9-17(15)23/h15-21H,3-13,25H2,1-2H3/t15-,16-,17-,18?,19-,20?,21+,23+,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 415.58 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-3-[(1R,2S)-2-aminocyclopentyl]oxyimino-10,13-dimethyl-6-nitroso-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123479609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).