(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

C23H36ClN3O4 — CID 87653365

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](C/C(=N\O)[C@@]4(O)C/C(=N/O[C@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O.Cl
InChIInChI=1S/C23H35N3O4.ClH/c1-21-8-6-18-16(17(21)3-4-20(21)27)11-19(25-29)23(28)12-14(5-9-22(18,23)2)26-30-15-7-10-24-13-15;/h15-18,24,28-29H,3-13H2,1-2H3;1H/b25-19+,26-14+;/t15-,16-,17-,18-,21-,22+,23-;/m0./s1
InChIKeyCKYFIJQKKBJNBY-YRHCORDDSA-N
MW454.01 g/mol
LogP3.31
Rot. Bonds2

About (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

(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 (PubChem CID 87653365) has the molecular formula C23H36ClN3O4 and a molecular weight of 454.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87653365
Molecular FormulaC23H36ClN3O4
Molecular Weight454.01 g/mol
Exact Mass453.24
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](C/C(=N\O)[C@@]4(O)C/C(=N/O[C@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O.Cl
InChIInChI=1S/C23H35N3O4.ClH/c1-21-8-6-18-16(17(21)3-4-20(21)27)11-19(25-29)23(28)12-14(5-9-22(18,23)2)26-30-15-7-10-24-13-15;/h15-18,24,28-29H,3-13H2,1-2H3;1H/b25-19+,26-14+;/t15-,16-,17-,18-,21-,22+,23-;/m0./s1
InChIKeyCKYFIJQKKBJNBY-YRHCORDDSA-N
XLogP3.31
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
CID 141192354
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(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
(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,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
(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,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,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
[(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,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-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 87654032

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](C/C(=N\O)[C@@]4(O)C/C(=N/O[C@H]5CCNC5)CC[C@]34C)[C@@H]1CCC2=O.Cl.
What is the InChIKey of (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?
The InChIKey is CKYFIJQKKBJNBY-YRHCORDDSA-N. The full InChI is InChI=1S/C23H35N3O4.ClH/c1-21-8-6-18-16(17(21)3-4-20(21)27)11-19(25-29)23(28)12-14(5-9-22(18,23)2)26-30-15-7-10-24-13-15;/h15-18,24,28-29H,3-13H2,1-2H3;1H/b25-19+,26-14+;/t15-,16-,17-,18-,21-,22+,23-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 454.01 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87653365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).