(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride

C24H37ClN2O3 — CID 173128807

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC[C@H]4CCCN4)CC[C@]3(C)[C@@H]1CC2.Cl
InChIInChI=1S/C24H36N2O3.ClH/c1-23-9-3-6-17(23)20-18(8-10-23)24(2)11-7-15(13-19(24)21(27)22(20)28)26-29-14-16-5-4-12-25-16;/h16-20,25H,3-14H2,1-2H3;1H/t16-,17+,18-,19?,20+,23+,24-;/m1./s1
InChIKeyOLCAHQHEMXMNBG-GXXYVEFASA-N
MW437.02 g/mol
LogP4.32
Rot. Bonds3

About (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride (PubChem CID 173128807) has the molecular formula C24H37ClN2O3 and a molecular weight of 437.02 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
PubChem CID173128807
Molecular FormulaC24H37ClN2O3
Molecular Weight437.02 g/mol
Exact Mass436.25
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC[C@H]4CCCN4)CC[C@]3(C)[C@@H]1CC2.Cl
InChIInChI=1S/C24H36N2O3.ClH/c1-23-9-3-6-17(23)20-18(8-10-23)24(2)11-7-15(13-19(24)21(27)22(20)28)26-29-14-16-5-4-12-25-16;/h16-20,25H,3-14H2,1-2H3;1H/t16-,17+,18-,19?,20+,23+,24-;/m1./s1
InChIKeyOLCAHQHEMXMNBG-GXXYVEFASA-N
XLogP4.32
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.02
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-10,13-dimethyl-3-[[(2S)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
CID 140542544
(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 140542513
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
CID 173128989
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 173128990
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[[(2S)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951014
[(3S,5S,8S,9S,10R,13S,14S)-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-piperidine-3-carboxylate
CID 69008627
(1S,2R,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyl-9-azatetracyclo[9.7.0.02,7.012,16]octadecane-10,15-dione
CID 24878012
(3aS,3bR,9aR,9bR,11aS)-7-(2-aminoethoxyimino)-9a,11a-dimethyl-3,3a,3b,5a,6,8,9,9b,10,11-decahydro-2H-indeno[4,5-c]chromene-1,4-dione;hydrochloride
CID 173030990
(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
CID 150215252
(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
(5S,8R,9S,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 71717200
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride (CID 173128807) is (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride is C[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NOC[C@H]4CCCN4)CC[C@]3(C)[C@@H]1CC2.Cl.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride?
The InChIKey is OLCAHQHEMXMNBG-GXXYVEFASA-N. The full InChI is InChI=1S/C24H36N2O3.ClH/c1-23-9-3-6-17(23)20-18(8-10-23)24(2)11-7-15(13-19(24)21(27)22(20)28)26-29-14-16-5-4-12-25-16;/h16-20,25H,3-14H2,1-2H3;1H/t16-,17+,18-,19?,20+,23+,24-;/m1./s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride?
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride has a molecular weight of 437.02 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-3-[[(2R)-pyrrolidin-2-yl]methoxyimino]-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride is sourced from PubChem (CID 173128807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).