4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine

C34H52F2N2O — CID 141104190

IUPAC4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine
SMILESCC(=COC(F)(F)c1ccc(N)cc1N)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H52F2N2O/c1-22(21-39-34(35,36)30-14-12-25(37)20-31(30)38)8-7-9-23(2)27-15-16-28-26-13-11-24-10-5-6-18-32(24,3)29(26)17-19-33(27,28)4/h12,14,20-21,23-24,26-29H,5-11,13,15-19,37-38H2,1-4H3/t23-,24?,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyMALOTRZZOJHWCQ-WULPRBIZSA-N
MW542.80 g/mol
LogP9.68
Rot. Bonds8

About 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine

4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine (PubChem CID 141104190) has the molecular formula C34H52F2N2O and a molecular weight of 542.80 g/mol. Its IUPAC name is 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine
PubChem CID141104190
Molecular FormulaC34H52F2N2O
Molecular Weight542.80 g/mol
Exact Mass542.40
IUPAC Name4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine
SMILESCC(=COC(F)(F)c1ccc(N)cc1N)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H52F2N2O/c1-22(21-39-34(35,36)30-14-12-25(37)20-31(30)38)8-7-9-23(2)27-15-16-28-26-13-11-24-10-5-6-18-32(24,3)29(26)17-19-33(27,28)4/h12,14,20-21,23-24,26-29H,5-11,13,15-19,37-38H2,1-4H3/t23-,24?,26+,27-,28+,29+,32+,33-/m1/s1
InChIKeyMALOTRZZOJHWCQ-WULPRBIZSA-N
XLogP9.68
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine with MolForge

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Related Compounds

4-[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]benzene-1,3-diamine
CID 174999969
4-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]benzene-1,3-diamine
CID 140699365
4-[2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]ethyl]benzene-1,3-diamine
CID 141104195
5-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]methyl]benzene-1,3-diamine
CID 141204689
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174693446
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54545367
octadecyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-[(2,4-diaminophenyl)-difluoromethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141343852
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl]benzoic acid
CID 141161560
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine?
The IUPAC name of 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine (CID 141104190) is 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine?
The canonical SMILES for 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine is CC(=COC(F)(F)c1ccc(N)cc1N)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine?
The InChIKey is MALOTRZZOJHWCQ-WULPRBIZSA-N. The full InChI is InChI=1S/C34H52F2N2O/c1-22(21-39-34(35,36)30-14-12-25(37)20-31(30)38)8-7-9-23(2)27-15-16-28-26-13-11-24-10-5-6-18-32(24,3)29(26)17-19-33(27,28)4/h12,14,20-21,23-24,26-29H,5-11,13,15-19,37-38H2,1-4H3/t23-,24?,26+,27-,28+,29+,32+,33-/m1/s1.
What are the key properties of 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine?
4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine has a molecular weight of 542.80 g/mol, XLogP of 9.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]-difluoromethyl]benzene-1,3-diamine is sourced from PubChem (CID 141104190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).