(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

C24H36N2O4 — CID 25261608

IUPAC(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
SMILESCC1(C)/C(=N/OC2CNC2)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@]12O
InChIInChI=1S/C24H36N2O4/c1-21(2)18(26-30-14-12-25-13-14)8-10-23(4)17-7-9-22(3)16(5-6-19(22)27)15(17)11-20(28)24(21,23)29/h14-17,25,29H,5-13H2,1-4H3/b26-18+/t15-,16-,17-,22-,23+,24+/m0/s1
InChIKeyKNGJIOLSQKQSOS-ATPFUBSZSA-N
MW416.56 g/mol
LogP2.87
Rot. Bonds2

About (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

(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 (PubChem CID 25261608) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25261608
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(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
SMILESCC1(C)/C(=N/OC2CNC2)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@]12O
InChIInChI=1S/C24H36N2O4/c1-21(2)18(26-30-14-12-25-13-14)8-10-23(4)17-7-9-22(3)16(5-6-19(22)27)15(17)11-20(28)24(21,23)29/h14-17,25,29H,5-13H2,1-4H3/b26-18+/t15-,16-,17-,22-,23+,24+/m0/s1
InChIKeyKNGJIOLSQKQSOS-ATPFUBSZSA-N
XLogP2.87
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 (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 with MolForge

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Related Compounds

(3E,5R,6E,8R,9S,10R,13S,14S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87653365
(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,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
(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
(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 67535468
[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 56650922
(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
(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 154041430
(3E,10R,13S)-10-(hydroxymethyl)-13-methyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56650242
(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128870
(3E,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87654522

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)/C(=N/OC2CNC2)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC(=O)[C@@]12O.
What is the InChIKey of (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?
The InChIKey is KNGJIOLSQKQSOS-ATPFUBSZSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-21(2)18(26-30-14-12-25-13-14)8-10-23(4)17-7-9-22(3)16(5-6-19(22)27)15(17)11-20(28)24(21,23)29/h14-17,25,29H,5-13H2,1-4H3/b26-18+/t15-,16-,17-,22-,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.56 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25261608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).