(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

C24H36N2O3 — CID 25261607

IUPAC(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SMILESCC[C@H]1/C(=N/OC2CNC2)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H36N2O3/c1-4-15-19(26-29-14-12-25-13-14)8-10-24(3)18-7-9-23(2)17(5-6-21(23)28)16(18)11-20(27)22(15)24/h14-18,22,25H,4-13H2,1-3H3/b26-19+/t15-,16-,17-,18-,22?,23-,24+/m0/s1
InChIKeyHSSBUUCIHLRBQC-ROXBFXASSA-N
MW400.56 g/mol
LogP3.76
Rot. Bonds3

About (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione (PubChem CID 25261607) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
PubChem CID25261607
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SMILESCC[C@H]1/C(=N/OC2CNC2)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H36N2O3/c1-4-15-19(26-29-14-12-25-13-14)8-10-24(3)18-7-9-23(2)17(5-6-21(23)28)16(18)11-20(27)22(15)24/h14-18,22,25H,4-13H2,1-3H3/b26-19+/t15-,16-,17-,18-,22?,23-,24+/m0/s1
InChIKeyHSSBUUCIHLRBQC-ROXBFXASSA-N
XLogP3.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione with MolForge

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Related Compounds

(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(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
(3E,5S,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-5-hydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 25261608
(3E,6S,7S,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87655059
(2R,3E,8R,9S,10S,13S,14S)-2-fluoro-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
CID 87574049
(3E,4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-3-[2-(methylamino)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 25261273
(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
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631

Frequently Asked Questions

What is the IUPAC name of (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione (CID 25261607) is (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione is CC[C@H]1/C(=N/OC2CNC2)CC[C@@]2(C)C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is HSSBUUCIHLRBQC-ROXBFXASSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-4-15-19(26-29-14-12-25-13-14)8-10-24(3)18-7-9-23(2)17(5-6-21(23)28)16(18)11-20(27)22(15)24/h14-18,22,25H,4-13H2,1-3H3/b26-19+/t15-,16-,17-,18-,22?,23-,24+/m0/s1.
What are the key properties of (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione?
(3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 400.56 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-4-ethyl-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 25261607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).