4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride

C33H46ClNO2 — CID 138394067

IUPAC4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride
SMILESCC(=O)CCN(CCC(=O)c1ccccc1)C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.Cl
InChIInChI=1S/C33H45NO2.ClH/c1-24(2)27-12-14-29-28(22-27)13-15-31-32(4,18-9-19-33(29,31)5)23-34(20-16-25(3)35)21-17-30(36)26-10-7-6-8-11-26;/h6-8,10-12,14,22,24,31H,9,13,15-21,23H2,1-5H3;1H/t31-,32-,33+;/m0./s1
InChIKeyNPMDWVGRYBJTDQ-WBAULYFBSA-N
MW524.19 g/mol
LogP7.80
Rot. Bonds10

About 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride

4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride (PubChem CID 138394067) has the molecular formula C33H46ClNO2 and a molecular weight of 524.19 g/mol. Its IUPAC name is 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride
PubChem CID138394067
Molecular FormulaC33H46ClNO2
Molecular Weight524.19 g/mol
Exact Mass523.32
IUPAC Name4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride
SMILESCC(=O)CCN(CCC(=O)c1ccccc1)C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.Cl
InChIInChI=1S/C33H45NO2.ClH/c1-24(2)27-12-14-29-28(22-27)13-15-31-32(4,18-9-19-33(29,31)5)23-34(20-16-25(3)35)21-17-30(36)26-10-7-6-8-11-26;/h6-8,10-12,14,22,24,31H,9,13,15-21,23H2,1-5H3;1H/t31-,32-,33+;/m0./s1
InChIKeyNPMDWVGRYBJTDQ-WBAULYFBSA-N
XLogP7.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride?
The IUPAC name of 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride (CID 138394067) is 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride.
What is the SMILES notation for 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride?
The canonical SMILES for 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride is CC(=O)CCN(CCC(=O)c1ccccc1)C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12.Cl.
What is the InChIKey of 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride?
The InChIKey is NPMDWVGRYBJTDQ-WBAULYFBSA-N. The full InChI is InChI=1S/C33H45NO2.ClH/c1-24(2)27-12-14-29-28(22-27)13-15-31-32(4,18-9-19-33(29,31)5)23-34(20-16-25(3)35)21-17-30(36)26-10-7-6-8-11-26;/h6-8,10-12,14,22,24,31H,9,13,15-21,23H2,1-5H3;1H/t31-,32-,33+;/m0./s1.
What are the key properties of 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride?
4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride has a molecular weight of 524.19 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride is sourced from PubChem (CID 138394067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).