(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C27H33NO2 — CID 102068518

IUPAC(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H33NO2/c1-26-13-11-21(29)16-19(26)15-18(6-3-17-4-7-20(28)8-5-17)25-22-9-10-24(30)27(22,2)14-12-23(25)26/h4-5,7-8,11,13,16,18,22-23,25H,3,6,9-10,12,14-15,28H2,1-2H3/t18-,22+,23+,25+,26+,27+/m1/s1
InChIKeyCOSGWTXZXLYRNL-YWRXSOOUSA-N
MW403.57 g/mol
LogP5.30
Rot. Bonds3

About (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 102068518) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID102068518
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H33NO2/c1-26-13-11-21(29)16-19(26)15-18(6-3-17-4-7-20(28)8-5-17)25-22-9-10-24(30)27(22,2)14-12-23(25)26/h4-5,7-8,11,13,16,18,22-23,25H,3,6,9-10,12,14-15,28H2,1-2H3/t18-,22+,23+,25+,26+,27+/m1/s1
InChIKeyCOSGWTXZXLYRNL-YWRXSOOUSA-N
XLogP5.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

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CID 44451462
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1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-aminophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10836554
10,13-Dimethyl-7-(4-nitro-benzyl)-1,8,9,10,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 15926853
10,13-Dimethyl-7-[2-(4-nitro-phenyl)-ethyl]-1,8,9,10,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 15926855
7-(4-Amino-benzyl)-10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 15926857
7-[2-(4-Amino-phenyl)-ethyl]-10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 15926859
4-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 44369877
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[2-(4-nitrophenyl)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 102068514
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-[3-(4-nitrophenyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 102068516
(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 6250239
RU 42848
CID 16654965

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 102068518) is (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is COSGWTXZXLYRNL-YWRXSOOUSA-N. The full InChI is InChI=1S/C27H33NO2/c1-26-13-11-21(29)16-19(26)15-18(6-3-17-4-7-20(28)8-5-17)25-22-9-10-24(30)27(22,2)14-12-23(25)26/h4-5,7-8,11,13,16,18,22-23,25H,3,6,9-10,12,14-15,28H2,1-2H3/t18-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 403.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-7-[2-(4-aminophenyl)ethyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 102068518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).