(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

C24H40N2O2 — CID 25261273

IUPAC(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
SMILESCC[C@@H]1/C(=N/OCCNC)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H40N2O2/c1-5-16-18-7-6-17-19-8-9-22(27)24(19,3)12-10-20(17)23(18,2)13-11-21(16)26-28-15-14-25-4/h16-20,25H,5-15H2,1-4H3/b26-21+/t16-,17-,18?,19-,20-,23-,24-/m0/s1
InChIKeyXANACIWUIWUNFX-GXWBVOHESA-N
MW388.60 g/mol
LogP4.83
Rot. Bonds5

About (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

(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 (PubChem CID 25261273) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25261273
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name(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
SMILESCC[C@@H]1/C(=N/OCCNC)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H40N2O2/c1-5-16-18-7-6-17-19-8-9-22(27)24(19,3)12-10-20(17)23(18,2)13-11-21(16)26-28-15-14-25-4/h16-20,25H,5-15H2,1-4H3/b26-21+/t16-,17-,18?,19-,20-,23-,24-/m0/s1
InChIKeyXANACIWUIWUNFX-GXWBVOHESA-N
XLogP4.83
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-3-[3-(methylamino)propoxyimino]-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 25261112
(3E,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 46906425
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 87709565
(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
(1R,2S,5Z,11R,12R,16S)-2,16-dimethyl-5-[3-(methylamino)propoxyimino]-10-azatetracyclo[9.7.0.02,7.012,16]octadecane-9,15-dione
CID 24877551
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
(3R,5R,8R,9S,10R,13S,14S)-4-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14299629
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(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
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 135279676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1/C(=N/OCCNC)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is XANACIWUIWUNFX-GXWBVOHESA-N. The full InChI is InChI=1S/C24H40N2O2/c1-5-16-18-7-6-17-19-8-9-22(27)24(19,3)12-10-20(17)23(18,2)13-11-21(16)26-28-15-14-25-4/h16-20,25H,5-15H2,1-4H3/b26-21+/t16-,17-,18?,19-,20-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25261273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).