(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

C23H35ClN2O3 — CID 173128989

IUPAC(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NO[C@H]4CCNC4)CC[C@]3(C)[C@@H]1CC2.Cl
InChIInChI=1S/C23H34N2O3.ClH/c1-22-8-3-4-16(22)19-17(6-9-22)23(2)10-5-14(12-18(23)20(26)21(19)27)25-28-15-7-11-24-13-15;/h15-19,24H,3-13H2,1-2H3;1H/t15-,16-,17+,18?,19-,22-,23+;/m0./s1
InChIKeyCCTJVBZMVDJECI-VYEBPHEQSA-N
MW423.00 g/mol
LogP3.93
Rot. Bonds2

About (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

(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 (PubChem CID 173128989) has the molecular formula C23H35ClN2O3 and a molecular weight of 423.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173128989
Molecular FormulaC23H35ClN2O3
Molecular Weight423.00 g/mol
Exact Mass422.23
IUPAC Name(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NO[C@H]4CCNC4)CC[C@]3(C)[C@@H]1CC2.Cl
InChIInChI=1S/C23H34N2O3.ClH/c1-22-8-3-4-16(22)19-17(6-9-22)23(2)10-5-14(12-18(23)20(26)21(19)27)25-28-15-7-11-24-13-15;/h15-19,24H,3-13H2,1-2H3;1H/t15-,16-,17+,18?,19-,22-,23+;/m0./s1
InChIKeyCCTJVBZMVDJECI-VYEBPHEQSA-N
XLogP3.93
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 53.93
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-[(3S)-pyrrolidin-3-yl]oxyimino-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,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
(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,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
(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
(3aS,3bR,7E,9aR,9bS,11aS)-9a,11a-dimethyl-7-[(3R)-pyrrolidin-3-yl]oxyimino-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 87200764
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654750
(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
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805
(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 87120615
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC[C@H]1[C@@H]1C(=O)C(=O)C3CC(=NO[C@H]4CCNC4)CC[C@]3(C)[C@@H]1CC2.Cl.
What is the InChIKey of (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?
The InChIKey is CCTJVBZMVDJECI-VYEBPHEQSA-N. The full InChI is InChI=1S/C23H34N2O3.ClH/c1-22-8-3-4-16(22)19-17(6-9-22)23(2)10-5-14(12-18(23)20(26)21(19)27)25-28-15-7-11-24-13-15;/h15-19,24H,3-13H2,1-2H3;1H/t15-,16-,17+,18?,19-,22-,23+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 423.00 g/mol, XLogP of 3.93, 2 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-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride is sourced from PubChem (CID 173128989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).