2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium

C21H30N3O2+ — CID 6333483

IUPAC2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(O)CCN=[N+]=N
InChIInChI=1S/C21H30N3O2/c1-20-9-7-17-16-6-4-15(26-2)13-14(16)3-5-18(17)19(20)8-10-21(20,25)11-12-23-24-22/h4,6,13,17-19,22,25H,3,5,7-12H2,1-2H3/q+1
InChIKeyBWFSUOUIYULANK-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.22
Rot. Bonds4

About 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium

2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium (PubChem CID 6333483) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium.

Molecular Properties

Compound Name2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium
PubChem CID6333483
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(O)CCN=[N+]=N
InChIInChI=1S/C21H30N3O2/c1-20-9-7-17-16-6-4-15(26-2)13-14(16)3-5-18(17)19(20)8-10-21(20,25)11-12-23-24-22/h4,6,13,17-19,22,25H,3,5,7-12H2,1-2H3/q+1
InChIKeyBWFSUOUIYULANK-UHFFFAOYSA-N
XLogP4.22
TPSA79.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium 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

(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 10251413
(1S)-1-[(8S,9S,13S,14S,17S)-17-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 68842865
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
2-bromo-N-[3-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide
CID 90805856

Frequently Asked Questions

What is the IUPAC name of 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium?
The IUPAC name of 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium (CID 6333483) is 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium.
What is the SMILES notation for 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium?
The canonical SMILES for 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium is COc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(O)CCN=[N+]=N.
What is the InChIKey of 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium?
The InChIKey is BWFSUOUIYULANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O2/c1-20-9-7-17-16-6-4-15(26-2)13-14(16)3-5-18(17)19(20)8-10-21(20,25)11-12-23-24-22/h4,6,13,17-19,22,25H,3,5,7-12H2,1-2H3/q+1.
What are the key properties of 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium?
2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium has a molecular weight of 356.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)ethylimino-iminoazanium is sourced from PubChem (CID 6333483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).