(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

C24H37ClN2O3 — CID 24951014

IUPAC(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
SMILESC[C@]12CC/C(=N\OC[C@@H]3CCCN3)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H36N2O3.ClH/c1-23-9-7-15(26-29-14-16-4-3-11-25-16)12-20(23)21(27)13-17-18-5-6-22(28)24(18,2)10-8-19(17)23;/h16-20,25H,3-14H2,1-2H3;1H/b26-15+;/t16-,17-,18-,19-,20+,23+,24-;/m0./s1
InChIKeyWRMOJVQCKMGGJD-RYAKPCLESA-N
MW437.02 g/mol
LogP4.32
Rot. Bonds3

About (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

(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 (PubChem CID 24951014) has the molecular formula C24H37ClN2O3 and a molecular weight of 437.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24951014
Molecular FormulaC24H37ClN2O3
Molecular Weight437.02 g/mol
Exact Mass436.25
IUPAC Name(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
SMILESC[C@]12CC/C(=N\OC[C@@H]3CCCN3)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H36N2O3.ClH/c1-23-9-7-15(26-29-14-16-4-3-11-25-16)12-20(23)21(27)13-17-18-5-6-22(28)24(18,2)10-8-19(17)23;/h16-20,25H,3-14H2,1-2H3;1H/b26-15+;/t16-,17-,18-,19-,20+,23+,24-;/m0./s1
InChIKeyWRMOJVQCKMGGJD-RYAKPCLESA-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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(3Z,5S,8R,9S,10R,13S,14S)-3-(4-aminobutoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44578007
(3Z,5S,8R,9S,10R,13S,14S)-3-[(2S)-2-aminopropoxy]imino-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44577933
(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
2-[2-[(E)-[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]guanidine
CID 24951175
(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,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
(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N\OC[C@@H]3CCCN3)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of (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?
The InChIKey is WRMOJVQCKMGGJD-RYAKPCLESA-N. The full InChI is InChI=1S/C24H36N2O3.ClH/c1-23-9-7-15(26-29-14-16-4-3-11-25-16)12-20(23)21(27)13-17-18-5-6-22(28)24(18,2)10-8-19(17)23;/h16-20,25H,3-14H2,1-2H3;1H/b26-15+;/t16-,17-,18-,19-,20+,23+,24-;/m0./s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 24951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).