(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride

C32H42ClNO3 — CID 66931695

IUPAC(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESCCN(CC)CCOc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CCc4cc(C(C)=O)ccc4[C@H]32)cc1.Cl
InChIInChI=1S/C32H41NO3.ClH/c1-5-33(6-2)17-18-36-25-11-7-22(8-12-25)28-20-32(4)29(15-16-30(32)35)27-14-10-24-19-23(21(3)34)9-13-26(24)31(27)28;/h7-9,11-13,19,27-29,31H,5-6,10,14-18,20H2,1-4H3;1H/t27-,28+,29-,31+,32-;/m0./s1
InChIKeySDCYFIDJYXOHIT-VCGJUSOSSA-N
MW524.15 g/mol
LogP6.85
Rot. Bonds8

About (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride

(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride (PubChem CID 66931695) has the molecular formula C32H42ClNO3 and a molecular weight of 524.15 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride
PubChem CID66931695
Molecular FormulaC32H42ClNO3
Molecular Weight524.15 g/mol
Exact Mass523.29
IUPAC Name(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride
SMILESCCN(CC)CCOc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CCc4cc(C(C)=O)ccc4[C@H]32)cc1.Cl
InChIInChI=1S/C32H41NO3.ClH/c1-5-33(6-2)17-18-36-25-11-7-22(8-12-25)28-20-32(4)29(15-16-30(32)35)27-14-10-24-19-23(21(3)34)9-13-26(24)31(27)28;/h7-9,11-13,19,27-29,31H,5-6,10,14-18,20H2,1-4H3;1H/t27-,28+,29-,31+,32-;/m0./s1
InChIKeySDCYFIDJYXOHIT-VCGJUSOSSA-N
XLogP6.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.15
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride with MolForge

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Related Compounds

(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23396844
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138149
[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 123321951
N,N-dimethyl-N'-[5-[4-[(11S,13S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]methanimidamide
CID 67681799
(4aS,4bR,10bS,12aS)-8-[2-(diethylamino)ethoxy]-12a-methyl-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-2-one
CID 10045592
(8S,9R,13S,14S)-11-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142660210
(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 99934933
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The IUPAC name of (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride (CID 66931695) is (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride.
What is the SMILES notation for (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The canonical SMILES for (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride is CCN(CC)CCOc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CCc4cc(C(C)=O)ccc4[C@H]32)cc1.Cl.
What is the InChIKey of (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride?
The InChIKey is SDCYFIDJYXOHIT-VCGJUSOSSA-N. The full InChI is InChI=1S/C32H41NO3.ClH/c1-5-33(6-2)17-18-36-25-11-7-22(8-12-25)28-20-32(4)29(15-16-30(32)35)27-14-10-24-19-23(21(3)34)9-13-26(24)31(27)28;/h7-9,11-13,19,27-29,31H,5-6,10,14-18,20H2,1-4H3;1H/t27-,28+,29-,31+,32-;/m0./s1.
What are the key properties of (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride?
(8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride has a molecular weight of 524.15 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-3-acetyl-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;hydrochloride is sourced from PubChem (CID 66931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).