17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C29H35F2NO4 — CID 123494400

IUPAC17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCN(Cc1ccccc1)CC1(C(=O)O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C29H35F2NO4/c1-26-11-9-19(33)13-22(26)23(30)14-21-20-10-12-28(25(35)36,27(20,2)15-24(34)29(21,26)31)17-32(3)16-18-7-5-4-6-8-18/h4-9,11,13,20-21,23-24,34H,10,12,14-17H2,1-3H3,(H,35,36)
InChIKeyUNYCVEIFOSPCBJ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.51
Rot. Bonds5

About 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 123494400) has the molecular formula C29H35F2NO4 and a molecular weight of 499.60 g/mol. Its IUPAC name is 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID123494400
Molecular FormulaC29H35F2NO4
Molecular Weight499.60 g/mol
Exact Mass499.25
IUPAC Name17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCN(Cc1ccccc1)CC1(C(=O)O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C29H35F2NO4/c1-26-11-9-19(33)13-22(26)23(30)14-21-20-10-12-28(25(35)36,27(20,2)15-24(34)29(21,26)31)17-32(3)16-18-7-5-4-6-8-18/h4-9,11,13,20-21,23-24,34H,10,12,14-17H2,1-3H3,(H,35,36)
InChIKeyUNYCVEIFOSPCBJ-UHFFFAOYSA-N
XLogP4.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
[(6S,8S,9R,10S,11R,13S,14S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 11533774
2-[(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-phenylmethoxybenzoic acid
CID 68775675
cyanomethyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(4-benzylbenzoyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 59601620
(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58653066
S-(chloromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58392731
(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 67710657
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
2-[(8S,9R,10S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 68911745
1-O-benzyl 4-O-[2-[(6S,8S,9R,10S,11S,13S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 146440349

Frequently Asked Questions

What is the IUPAC name of 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 123494400) is 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CN(Cc1ccccc1)CC1(C(=O)O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.
What is the InChIKey of 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is UNYCVEIFOSPCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2NO4/c1-26-11-9-19(33)13-22(26)23(30)14-21-20-10-12-28(25(35)36,27(20,2)15-24(34)29(21,26)31)17-32(3)16-18-7-5-4-6-8-18/h4-9,11,13,20-21,23-24,34H,10,12,14-17H2,1-3H3,(H,35,36).
What are the key properties of 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[benzyl(methyl)amino]methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 123494400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).