7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C26H31NO2 — CID 15926857

IUPAC7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Cc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C26H31NO2/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(27)6-4-16)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13,27H2,1-2H3
InChIKeyKIOCIZQSIWLMRI-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.06
Rot. Bonds2

About 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 15926857) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID15926857
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC12CCC3C(C(Cc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O
InChIInChI=1S/C26H31NO2/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(27)6-4-16)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13,27H2,1-2H3
InChIKeyKIOCIZQSIWLMRI-UHFFFAOYSA-N
XLogP5.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.06
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'}

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Related Compounds

(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-13,17-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53348129
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-cyclopentane]-1',3-dione
CID 44451462
(2E)-2-(4-aminobenzylidene)-6-isopropyl-3-methylcyclohexanone
CID 6533666
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-[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
(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
(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 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 15926857) is 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CC12CCC3C(C(Cc4ccc(N)cc4)=CC4=CC(=O)CCC43C)C1CCC2=O.
What is the InChIKey of 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is KIOCIZQSIWLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-25-11-9-20(28)15-18(25)14-17(13-16-3-5-19(27)6-4-16)24-21-7-8-23(29)26(21,2)12-10-22(24)25/h3-6,14-15,21-22,24H,7-13,27H2,1-2H3.
What are the key properties of 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 389.54 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methyl]-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 15926857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).