propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine

C33H65N — CID 153400444

IUPACpropane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
SMILESCCC.CCC.CNC1(CCCCC(C)C)CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C27H49N.2C3H8/c1-20(2)10-6-9-17-27(28-5)19-15-24-22-13-12-21-11-7-8-16-25(21,3)23(22)14-18-26(24,27)4;2*1-3-2/h20-24,28H,6-19H2,1-5H3;2*3H2,1-2H3
InChIKeyDJJYNXCQLUHBFN-UHFFFAOYSA-N
MW475.89 g/mol
LogP10.43
Rot. Bonds6

About propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine

propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 153400444) has the molecular formula C33H65N and a molecular weight of 475.89 g/mol. Its IUPAC name is propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Namepropane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
PubChem CID153400444
Molecular FormulaC33H65N
Molecular Weight475.89 g/mol
Exact Mass475.51
IUPAC Namepropane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
SMILESCCC.CCC.CNC1(CCCCC(C)C)CCC2C3CCC4CCCCC4(C)C3CCC21C
InChIInChI=1S/C27H49N.2C3H8/c1-20(2)10-6-9-17-27(28-5)19-15-24-22-13-12-21-11-7-8-16-25(21,3)23(22)14-18-26(24,27)4;2*1-3-2/h20-24,28H,6-19H2,1-5H3;2*3H2,1-2H3
InChIKeyDJJYNXCQLUHBFN-UHFFFAOYSA-N
XLogP10.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine with MolForge

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Related Compounds

butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
(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
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-pentyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine
CID 70426832
(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
(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
(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
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(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;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529

Frequently Asked Questions

What is the IUPAC name of propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The IUPAC name of propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine (CID 153400444) is propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The canonical SMILES for propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine is CCC.CCC.CNC1(CCCCC(C)C)CCC2C3CCC4CCCCC4(C)C3CCC21C.
What is the InChIKey of propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
The InChIKey is DJJYNXCQLUHBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N.2C3H8/c1-20(2)10-6-9-17-27(28-5)19-15-24-22-13-12-21-11-7-8-16-25(21,3)23(22)14-18-26(24,27)4;2*1-3-2/h20-24,28H,6-19H2,1-5H3;2*3H2,1-2H3.
What are the key properties of propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine?
propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 475.89 g/mol, XLogP of 10.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane;N,10,13-trimethyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 153400444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).