2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline

C28H43NO — CID 90223990

IUPAC2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline
SMILESCCC1CCC2C3CCC4CC(Oc5cc(C)ccc5N)CCC4(C)C3CCC12C
InChIInChI=1S/C28H43NO/c1-5-19-8-10-23-22-9-7-20-17-21(30-26-16-18(2)6-11-25(26)29)12-14-28(20,4)24(22)13-15-27(19,23)3/h6,11,16,19-24H,5,7-10,12-15,17,29H2,1-4H3
InChIKeyLQNMYXMAKYNZCV-UHFFFAOYSA-N
MW409.66 g/mol
LogP7.39
Rot. Bonds3

About 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline

2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline (PubChem CID 90223990) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline.

Molecular Properties

Compound Name2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline
PubChem CID90223990
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline
SMILESCCC1CCC2C3CCC4CC(Oc5cc(C)ccc5N)CCC4(C)C3CCC12C
InChIInChI=1S/C28H43NO/c1-5-19-8-10-23-22-9-7-20-17-21(30-26-16-18(2)6-11-25(26)29)12-14-28(20,4)24(22)13-15-27(19,23)3/h6,11,16,19-24H,5,7-10,12-15,17,29H2,1-4H3
InChIKeyLQNMYXMAKYNZCV-UHFFFAOYSA-N
XLogP7.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline?
The IUPAC name of 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline (CID 90223990) is 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline.
What is the SMILES notation for 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline?
The canonical SMILES for 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline is CCC1CCC2C3CCC4CC(Oc5cc(C)ccc5N)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline?
The InChIKey is LQNMYXMAKYNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO/c1-5-19-8-10-23-22-9-7-20-17-21(30-26-16-18(2)6-11-25(26)29)12-14-28(20,4)24(22)13-15-27(19,23)3/h6,11,16,19-24H,5,7-10,12-15,17,29H2,1-4H3.
What are the key properties of 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline?
2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline has a molecular weight of 409.66 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4-methylaniline is sourced from PubChem (CID 90223990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).