(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C19H24F3NO4 — CID 146242393

IUPAC(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23NO2.C2HF3O2/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16;3-2(4,5)1(6)7/h4,6,10,14H,3,5,7-9,18H2,1-2H3,(H,19,20);(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeySLHRGWGTNZPBJH-WBWOGKSNSA-N
MW387.40 g/mol
LogP4.00
Rot. Bonds1

About (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146242393) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146242393
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23NO2.C2HF3O2/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16;3-2(4,5)1(6)7/h4,6,10,14H,3,5,7-9,18H2,1-2H3,(H,19,20);(H,6,7)/t14-,16-,17+;/m1./s1
InChIKeySLHRGWGTNZPBJH-WBWOGKSNSA-N
XLogP4.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146242393) is (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SLHRGWGTNZPBJH-WBWOGKSNSA-N. The full InChI is InChI=1S/C17H23NO2.C2HF3O2/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16;3-2(4,5)1(6)7/h4,6,10,14H,3,5,7-9,18H2,1-2H3,(H,19,20);(H,6,7)/t14-,16-,17+;/m1./s1.
What are the key properties of (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 387.40 g/mol, XLogP of 4.00, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146242393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).