N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride

C24H38ClN3O3 — CID 89387751

IUPACN-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride
SMILESC[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1C[C@@H](NC=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H37N3O3.ClH/c1-23-8-5-16(27-30-17-7-10-25-13-17)11-15(23)12-20(26-14-28)22-18-3-4-21(29)24(18,2)9-6-19(22)23;/h14-15,17-20,22,25H,3-13H2,1-2H3,(H,26,28);1H/b27-16+;/t15?,17-,18+,19+,20-,22+,23+,24+;/m1./s1
InChIKeyDLQKDXGSLLWBEM-KYKKFMEHSA-N
MW452.04 g/mol
LogP3.48
Rot. Bonds4

About N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride

N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride (PubChem CID 89387751) has the molecular formula C24H38ClN3O3 and a molecular weight of 452.04 g/mol. Its IUPAC name is N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride.

Molecular Properties

Compound NameN-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride
PubChem CID89387751
Molecular FormulaC24H38ClN3O3
Molecular Weight452.04 g/mol
Exact Mass451.26
IUPAC NameN-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride
SMILESC[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1C[C@@H](NC=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C24H37N3O3.ClH/c1-23-8-5-16(27-30-17-7-10-25-13-17)11-15(23)12-20(26-14-28)22-18-3-4-21(29)24(18,2)9-6-19(22)23;/h14-15,17-20,22,25H,3-13H2,1-2H3,(H,26,28);1H/b27-16+;/t15?,17-,18+,19+,20-,22+,23+,24+;/m1./s1
InChIKeyDLQKDXGSLLWBEM-KYKKFMEHSA-N
XLogP3.48
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;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

(7R,8R,9S,10S,13S,14S)-7-(methoxymethyl)-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
CID 123389280
(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
(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
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-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 87654281
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-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
CID 87653113
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87654044
(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,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
(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
(E)-but-2-enedioic acid;(8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 87653108
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride?
The IUPAC name of N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride (CID 89387751) is N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride.
What is the SMILES notation for N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride?
The canonical SMILES for N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride is C[C@]12CC/C(=N\O[C@@H]3CCNC3)CC1C[C@@H](NC=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride?
The InChIKey is DLQKDXGSLLWBEM-KYKKFMEHSA-N. The full InChI is InChI=1S/C24H37N3O3.ClH/c1-23-8-5-16(27-30-17-7-10-25-13-17)11-15(23)12-20(26-14-28)22-18-3-4-21(29)24(18,2)9-6-19(22)23;/h14-15,17-20,22,25H,3-13H2,1-2H3,(H,26,28);1H/b27-16+;/t15?,17-,18+,19+,20-,22+,23+,24+;/m1./s1.
What are the key properties of N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride?
N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride has a molecular weight of 452.04 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,7R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]formamide;hydrochloride is sourced from PubChem (CID 89387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).