(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen

C24H43NO2 — CID 143961365

IUPAC(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen
SMILESCC.CCNC(=O)OCC.CC[C@@]12CCCCC1CCc1ccc(C)cc12.[H][H]
InChIInChI=1S/C17H24.C5H11NO2.C2H6.H2/c1-3-17-11-5-4-6-15(17)10-9-14-8-7-13(2)12-16(14)17;1-3-6-5(7)8-4-2;1-2;/h7-8,12,15H,3-6,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);1-2H3;1H/t15?,17-;;;/m1.../s1
InChIKeyFTOPQPKFVCSWCY-ITPJQZMASA-N
MW377.61 g/mol
LogP6.80
Rot. Bonds3

About (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen

(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen (PubChem CID 143961365) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen.

Molecular Properties

Compound Name(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen
PubChem CID143961365
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen
SMILESCC.CCNC(=O)OCC.CC[C@@]12CCCCC1CCc1ccc(C)cc12.[H][H]
InChIInChI=1S/C17H24.C5H11NO2.C2H6.H2/c1-3-17-11-5-4-6-15(17)10-9-14-8-7-13(2)12-16(14)17;1-3-6-5(7)8-4-2;1-2;/h7-8,12,15H,3-6,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);1-2H3;1H/t15?,17-;;;/m1.../s1
InChIKeyFTOPQPKFVCSWCY-ITPJQZMASA-N
XLogP6.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen with MolForge

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Related Compounds

[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate
CID 142456789
[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
CID 145474854
ethyl 2-(1-amino-7-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
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ethyl N-(cyclohexylmethyl)carbamate;molecular hydrogen
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CID 142193926
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamate
CID 110787782
1,1,7-trimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 115010757
1,2-dichlorobenzene;ethyl N-ethylcarbamate
CID 174679223
ethane;1-(7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 142131877
2-(1-methoxy-6-methyl-2,3-dihydroinden-1-yl)acetic acid
CID 105475631

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen?
The IUPAC name of (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen (CID 143961365) is (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen.
What is the SMILES notation for (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen?
The canonical SMILES for (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen is CC.CCNC(=O)OCC.CC[C@@]12CCCCC1CCc1ccc(C)cc12.[H][H].
What is the InChIKey of (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen?
The InChIKey is FTOPQPKFVCSWCY-ITPJQZMASA-N. The full InChI is InChI=1S/C17H24.C5H11NO2.C2H6.H2/c1-3-17-11-5-4-6-15(17)10-9-14-8-7-13(2)12-16(14)17;1-3-6-5(7)8-4-2;1-2;/h7-8,12,15H,3-6,9-11H2,1-2H3;3-4H2,1-2H3,(H,6,7);1-2H3;1H/t15?,17-;;;/m1.../s1.
What are the key properties of (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen?
(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen has a molecular weight of 377.61 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen is sourced from PubChem (CID 143961365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).