(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride

C33H46ClNO2 — CID 170851292

IUPAC(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1C(CCCC(=O)[C@@H](C)NCCC(=O)c3ccccc3)CCC[C@]21C.Cl
InChIInChI=1S/C33H45NO2.ClH/c1-23(2)27-15-17-30-28(22-27)16-18-29-25(13-9-20-33(29,30)4)12-8-14-31(35)24(3)34-21-19-32(36)26-10-6-5-7-11-26;/h5-7,10-11,15,17,22-25,29,34H,8-9,12-14,16,18-21H2,1-4H3;1H/t24-,25?,29-,33+;/m1./s1
InChIKeyQWPCONUCAVSZKX-OTRPGXFFSA-N
MW524.19 g/mol
LogP7.84
Rot. Bonds11

About (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride

(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride (PubChem CID 170851292) has the molecular formula C33H46ClNO2 and a molecular weight of 524.19 g/mol. Its IUPAC name is (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride.

Molecular Properties

Compound Name(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride
PubChem CID170851292
Molecular FormulaC33H46ClNO2
Molecular Weight524.19 g/mol
Exact Mass523.32
IUPAC Name(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride
SMILESCC(C)c1ccc2c(c1)CC[C@@H]1C(CCCC(=O)[C@@H](C)NCCC(=O)c3ccccc3)CCC[C@]21C.Cl
InChIInChI=1S/C33H45NO2.ClH/c1-23(2)27-15-17-30-28(22-27)16-18-29-25(13-9-20-33(29,30)4)12-8-14-31(35)24(3)34-21-19-32(36)26-10-6-5-7-11-26;/h5-7,10-11,15,17,22-25,29,34H,8-9,12-14,16,18-21H2,1-4H3;1H/t24-,25?,29-,33+;/m1./s1
InChIKeyQWPCONUCAVSZKX-OTRPGXFFSA-N
XLogP7.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.19
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride?
The IUPAC name of (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride (CID 170851292) is (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride.
What is the SMILES notation for (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride?
The canonical SMILES for (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride is CC(C)c1ccc2c(c1)CC[C@@H]1C(CCCC(=O)[C@@H](C)NCCC(=O)c3ccccc3)CCC[C@]21C.Cl.
What is the InChIKey of (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride?
The InChIKey is QWPCONUCAVSZKX-OTRPGXFFSA-N. The full InChI is InChI=1S/C33H45NO2.ClH/c1-23(2)27-15-17-30-28(22-27)16-18-29-25(13-9-20-33(29,30)4)12-8-14-31(35)24(3)34-21-19-32(36)26-10-6-5-7-11-26;/h5-7,10-11,15,17,22-25,29,34H,8-9,12-14,16,18-21H2,1-4H3;1H/t24-,25?,29-,33+;/m1./s1.
What are the key properties of (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride?
(2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride has a molecular weight of 524.19 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(4aS,10aR)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-2-[(3-oxo-3-phenylpropyl)amino]hexan-3-one;hydrochloride is sourced from PubChem (CID 170851292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).