1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol

C23H40O — CID 142551847

IUPAC1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol
SMILESCC.CC(C)c1ccc2c(c1)CCC1C(C)CCCC21C.CCO
InChIInChI=1S/C19H28.C2H6O.C2H6/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4;1-2-3;1-2/h7,10,12-14,17H,5-6,8-9,11H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyZSIMKRGUQMOBSH-UHFFFAOYSA-N
MW332.57 g/mol
LogP6.47
Rot. Bonds1

About 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol

1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol (PubChem CID 142551847) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol.

Molecular Properties

Compound Name1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol
PubChem CID142551847
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Name1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol
SMILESCC.CC(C)c1ccc2c(c1)CCC1C(C)CCCC21C.CCO
InChIInChI=1S/C19H28.C2H6O.C2H6/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4;1-2-3;1-2/h7,10,12-14,17H,5-6,8-9,11H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyZSIMKRGUQMOBSH-UHFFFAOYSA-N
XLogP6.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol with MolForge

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Related Compounds

1-[(1R)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-N-methylmethanamine
CID 126716182
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 162424073
6-bromo-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
CID 67472797
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
4-(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)butanoic acid
CID 67472832
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]ethyl]azanium
CID 25195403
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine;1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene;propane
CID 159939808
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271

Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol?
The IUPAC name of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol (CID 142551847) is 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol.
What is the SMILES notation for 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol?
The canonical SMILES for 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol is CC.CC(C)c1ccc2c(c1)CCC1C(C)CCCC21C.CCO.
What is the InChIKey of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol?
The InChIKey is ZSIMKRGUQMOBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28.C2H6O.C2H6/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4;1-2-3;1-2/h7,10,12-14,17H,5-6,8-9,11H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol?
1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol has a molecular weight of 332.57 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethanol is sourced from PubChem (CID 142551847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).