[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate

C20H26F3NO4 — CID 160513158

IUPAC[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc([NH3+])ccc3CC[C@@H]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1
InChIKeyGDQWYFGNXMYNPB-ZDJZOQRLSA-N
MW401.43 g/mol
LogP2.04
Rot. Bonds1

About [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate

[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 160513158) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate
PubChem CID160513158
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc([NH3+])ccc3CC[C@@H]12.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1
InChIKeyGDQWYFGNXMYNPB-ZDJZOQRLSA-N
XLogP2.04
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate (CID 160513158) is [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc([NH3+])ccc3CC[C@@H]12.O=C([O-])C(F)(F)F.
What is the InChIKey of [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GDQWYFGNXMYNPB-ZDJZOQRLSA-N. The full InChI is InChI=1S/C18H25NO2.C2HF3O2/c1-17-9-4-10-18(2,16(20)21-3)15(17)8-6-12-5-7-13(19)11-14(12)17;3-2(4,5)1(6)7/h5,7,11,15H,4,6,8-10,19H2,1-3H3;(H,6,7)/t15-,17-,18+;/m1./s1.
What are the key properties of [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate?
[(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 401.43 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8S,8aR)-8-methoxycarbonyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 160513158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).