1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline

C71H90Cl2N4O6 — CID 158593929

IUPAC1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline
SMILESC.CC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C(C)=O)CCCC21C.CC(C)c1cc2c(cc1C(=O)Cl)C1(C)CCCC(C)(C(=O)Cl)C1CC2.CNc1ccc(Oc2ccc(NC)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C23H32O2.C21H26Cl2O2.C14H16N2O.C12H12N2O.CH4/c1-14(2)18-12-17-8-9-21-22(5,16(4)25)10-7-11-23(21,6)20(17)13-19(18)15(3)24;1-12(2)14-10-13-6-7-17-20(3,16(13)11-15(14)18(22)24)8-5-9-21(17,4)19(23)25;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h12-14,21H,7-11H2,1-6H3;10-12,17H,5-9H2,1-4H3;3-10,15-16H,1-2H3;1-8H,13-14H2;1H4
InChIKeyHUUADBGDEZQDGZ-UHFFFAOYSA-N
MW1166.43 g/mol
LogP18.42
Rot. Bonds12

About 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline

1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline (PubChem CID 158593929) has the molecular formula C71H90Cl2N4O6 and a molecular weight of 1166.43 g/mol. Its IUPAC name is 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline.

Molecular Properties

Compound Name1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline
PubChem CID158593929
Molecular FormulaC71H90Cl2N4O6
Molecular Weight1166.43 g/mol
Exact Mass1164.62
IUPAC Name1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline
SMILESC.CC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C(C)=O)CCCC21C.CC(C)c1cc2c(cc1C(=O)Cl)C1(C)CCCC(C)(C(=O)Cl)C1CC2.CNc1ccc(Oc2ccc(NC)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C23H32O2.C21H26Cl2O2.C14H16N2O.C12H12N2O.CH4/c1-14(2)18-12-17-8-9-21-22(5,16(4)25)10-7-11-23(21,6)20(17)13-19(18)15(3)24;1-12(2)14-10-13-6-7-17-20(3,16(13)11-15(14)18(22)24)8-5-9-21(17,4)19(23)25;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h12-14,21H,7-11H2,1-6H3;10-12,17H,5-9H2,1-4H3;3-10,15-16H,1-2H3;1-8H,13-14H2;1H4
InChIKeyHUUADBGDEZQDGZ-UHFFFAOYSA-N
XLogP18.42
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.43
LogP ≤ 518.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
CID 171579204
1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
CID 158102815
6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
CID 59078697
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655

Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline?
The IUPAC name of 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline (CID 158593929) is 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline.
What is the SMILES notation for 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline?
The canonical SMILES for 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline is C.CC(=O)c1cc2c(cc1C(C)C)CCC1C(C)(C(C)=O)CCCC21C.CC(C)c1cc2c(cc1C(=O)Cl)C1(C)CCCC(C)(C(=O)Cl)C1CC2.CNc1ccc(Oc2ccc(NC)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline?
The InChIKey is HUUADBGDEZQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2.C21H26Cl2O2.C14H16N2O.C12H12N2O.CH4/c1-14(2)18-12-17-8-9-21-22(5,16(4)25)10-7-11-23(21,6)20(17)13-19(18)15(3)24;1-12(2)14-10-13-6-7-17-20(3,16(13)11-15(14)18(22)24)8-5-9-21(17,4)19(23)25;1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h12-14,21H,7-11H2,1-6H3;10-12,17H,5-9H2,1-4H3;3-10,15-16H,1-2H3;1-8H,13-14H2;1H4.
What are the key properties of 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline?
1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline has a molecular weight of 1166.43 g/mol, XLogP of 18.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)ethanone;1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6-dicarbonyl chloride;4-(4-aminophenoxy)aniline;methane;N-methyl-4-[4-(methylamino)phenoxy]aniline is sourced from PubChem (CID 158593929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).