1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one

C24H41NO3 — CID 142997628

IUPAC1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one
SMILESCCC(=O)C1(C)CCC2C(CC=C3CC(O)(CNCCOC)CCC32C)C1C
InChIInChI=1S/C24H41NO3/c1-6-21(26)22(3)10-9-20-19(17(22)2)8-7-18-15-24(27,12-11-23(18,20)4)16-25-13-14-28-5/h7,17,19-20,25,27H,6,8-16H2,1-5H3
InChIKeyPRMCNEVTDAFMPS-UHFFFAOYSA-N
MW391.60 g/mol
LogP4.12
Rot. Bonds7

About 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one

1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one (PubChem CID 142997628) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one
PubChem CID142997628
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one
SMILESCCC(=O)C1(C)CCC2C(CC=C3CC(O)(CNCCOC)CCC32C)C1C
InChIInChI=1S/C24H41NO3/c1-6-21(26)22(3)10-9-20-19(17(22)2)8-7-18-15-24(27,12-11-23(18,20)4)16-25-13-14-28-5/h7,17,19-20,25,27H,6,8-16H2,1-5H3
InChIKeyPRMCNEVTDAFMPS-UHFFFAOYSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one?
The IUPAC name of 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one (CID 142997628) is 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one.
What is the SMILES notation for 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one?
The canonical SMILES for 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one is CCC(=O)C1(C)CCC2C(CC=C3CC(O)(CNCCOC)CCC32C)C1C.
What is the InChIKey of 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one?
The InChIKey is PRMCNEVTDAFMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-6-21(26)22(3)10-9-20-19(17(22)2)8-7-18-15-24(27,12-11-23(18,20)4)16-25-13-14-28-5/h7,17,19-20,25,27H,6,8-16H2,1-5H3.
What are the key properties of 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one?
1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one has a molecular weight of 391.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-7-[(2-methoxyethylamino)methyl]-1,2,4b-trimethyl-3,4,4a,5,6,8,10,10a-octahydro-1H-phenanthren-2-yl]propan-1-one is sourced from PubChem (CID 142997628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).