ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C32H50FN3O2 — CID 145142743

IUPACethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=NN(/C=C1/C=C(F)N=CC1)CC(=O)C1CCC2C3CCC4CC(C)CCC4(COC)C3CCC12C.CC
InChIInChI=1S/C30H44FN3O2.C2H6/c1-20-9-13-30(19-36-4)22(15-20)5-6-23-24-7-8-26(29(24,2)12-10-25(23)30)27(35)18-34(32-3)17-21-11-14-33-28(31)16-21;1-2/h14,16-17,20,22-26H,3,5-13,15,18-19H2,1-2,4H3;1-2H3/b21-17+;
InChIKeyOYFJKFXTKDCKKZ-DIRYEVLESA-N
MW527.77 g/mol
LogP7.59
Rot. Bonds7

About ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 145142743) has the molecular formula C32H50FN3O2 and a molecular weight of 527.77 g/mol. Its IUPAC name is ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Nameethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID145142743
Molecular FormulaC32H50FN3O2
Molecular Weight527.77 g/mol
Exact Mass527.39
IUPAC Nameethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC=NN(/C=C1/C=C(F)N=CC1)CC(=O)C1CCC2C3CCC4CC(C)CCC4(COC)C3CCC12C.CC
InChIInChI=1S/C30H44FN3O2.C2H6/c1-20-9-13-30(19-36-4)22(15-20)5-6-23-24-7-8-26(29(24,2)12-10-25(23)30)27(35)18-34(32-3)17-21-11-14-33-28(31)16-21;1-2/h14,16-17,20,22-26H,3,5-13,15,18-19H2,1-2,4H3;1-2H3/b21-17+;
InChIKeyOYFJKFXTKDCKKZ-DIRYEVLESA-N
XLogP7.59
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 155236525
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
ethane;1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
2-[amino-(2-amino-5-chloro-3-pyridinyl)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138662271
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
2-(N,2-diamino-3-methoxyanilino)-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 138661381
ethane;1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 144797388
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155236488
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-1-ylethanone
CID 144797617

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 145142743) is ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C=NN(/C=C1/C=C(F)N=CC1)CC(=O)C1CCC2C3CCC4CC(C)CCC4(COC)C3CCC12C.CC.
What is the InChIKey of ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is OYFJKFXTKDCKKZ-DIRYEVLESA-N. The full InChI is InChI=1S/C30H44FN3O2.C2H6/c1-20-9-13-30(19-36-4)22(15-20)5-6-23-24-7-8-26(29(24,2)12-10-25(23)30)27(35)18-34(32-3)17-21-11-14-33-28(31)16-21;1-2/h14,16-17,20,22-26H,3,5-13,15,18-19H2,1-2,4H3;1-2H3/b21-17+;.
What are the key properties of ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 527.77 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(E)-(6-fluoro-3H-pyridin-4-ylidene)methyl]-(methylideneamino)amino]-1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 145142743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).