17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine

C28H52N2 — CID 170100696

IUPAC17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine
SMILESCC(C)CCC(C)CC1CCC2C1(C)CCC1C2(C)CCC2(N)CC(N)CCC12C
InChIInChI=1S/C28H52N2/c1-19(2)7-8-20(3)17-21-9-10-23-25(21,4)13-12-24-26(23,5)15-16-28(30)18-22(29)11-14-27(24,28)6/h19-24H,7-18,29-30H2,1-6H3
InChIKeyLRAKJFOPBPOCHC-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.91
Rot. Bonds5

About 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine

17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine (PubChem CID 170100696) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine.

Molecular Properties

Compound Name17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine
PubChem CID170100696
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC Name17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine
SMILESCC(C)CCC(C)CC1CCC2C1(C)CCC1C2(C)CCC2(N)CC(N)CCC12C
InChIInChI=1S/C28H52N2/c1-19(2)7-8-20(3)17-21-9-10-23-25(21,4)13-12-24-26(23,5)15-16-28(30)18-22(29)11-14-27(24,28)6/h19-24H,7-18,29-30H2,1-6H3
InChIKeyLRAKJFOPBPOCHC-UHFFFAOYSA-N
XLogP6.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine?
The IUPAC name of 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine (CID 170100696) is 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine.
What is the SMILES notation for 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine?
The canonical SMILES for 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine is CC(C)CCC(C)CC1CCC2C1(C)CCC1C2(C)CCC2(N)CC(N)CCC12C.
What is the InChIKey of 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine?
The InChIKey is LRAKJFOPBPOCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2/c1-19(2)7-8-20(3)17-21-9-10-23-25(21,4)13-12-24-26(23,5)15-16-28(30)18-22(29)11-14-27(24,28)6/h19-24H,7-18,29-30H2,1-6H3.
What are the key properties of 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine?
17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine has a molecular weight of 416.74 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,5-dimethylhexyl)-8,10,13-trimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diamine is sourced from PubChem (CID 170100696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).