(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

C113H118O16S6 — CID 161076762

IUPAC(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3C2S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3C2S(=O)(=O)c2ccccc2)cc1.Cc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H42O5S2.C38H40O5S2.C36H36O6S2/c1-5-28-12-16-30(17-13-28)34-23-37(40)35-24-38(45(41,42)31-18-8-26(3)9-19-31)33(29-14-6-25(2)7-15-29)22-36(35)39(34)46(43,44)32-20-10-27(4)11-21-32;1-24-5-13-28(14-6-24)32-21-35-34(23-37(32)44(40,41)30-17-9-26(3)10-18-30)36(39)22-33(29-15-7-25(2)8-16-29)38(35)45(42,43)31-19-11-27(4)12-20-31;1-24-13-19-29(20-14-24)43(38,39)35-23-32-33(21-30(35)25-9-5-3-6-10-25)36(44(40,41)28-11-7-4-8-12-28)31(22-34(32)37)26-15-17-27(42-2)18-16-26/h6-21,33-36,38-39H,5,22-24H2,1-4H3;5-20,32-35,37-38H,21-23H2,1-4H3;3-20,30-33,35-36H,21-23H2,1-2H3/t33-,34-,35+,36-,38?,39?;32-,33-,34+,35-,37?,38?;30-,31-,32+,33-,35?,36?/m000/s1
InChIKeyUFJNHVWHXCNDNH-RYWBVNAXSA-N
MW1924.57 g/mol
LogP21.75
Rot. Bonds20

About (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one

(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (PubChem CID 161076762) has the molecular formula C113H118O16S6 and a molecular weight of 1924.57 g/mol. Its IUPAC name is (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
PubChem CID161076762
Molecular FormulaC113H118O16S6
Molecular Weight1924.57 g/mol
Exact Mass1922.67
IUPAC Name(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
SMILESCCc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3C2S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3C2S(=O)(=O)c2ccccc2)cc1.Cc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H42O5S2.C38H40O5S2.C36H36O6S2/c1-5-28-12-16-30(17-13-28)34-23-37(40)35-24-38(45(41,42)31-18-8-26(3)9-19-31)33(29-14-6-25(2)7-15-29)22-36(35)39(34)46(43,44)32-20-10-27(4)11-21-32;1-24-5-13-28(14-6-24)32-21-35-34(23-37(32)44(40,41)30-17-9-26(3)10-18-30)36(39)22-33(29-15-7-25(2)8-16-29)38(35)45(42,43)31-19-11-27(4)12-20-31;1-24-13-19-29(20-14-24)43(38,39)35-23-32-33(21-30(35)25-9-5-3-6-10-25)36(44(40,41)28-11-7-4-8-12-28)31(22-34(32)37)26-15-17-27(42-2)18-16-26/h6-21,33-36,38-39H,5,22-24H2,1-4H3;5-20,32-35,37-38H,21-23H2,1-4H3;3-20,30-33,35-36H,21-23H2,1-2H3/t33-,34-,35+,36-,38?,39?;32-,33-,34+,35-,37?,38?;30-,31-,32+,33-,35?,36?/m000/s1
InChIKeyUFJNHVWHXCNDNH-RYWBVNAXSA-N
XLogP21.75
TPSA265.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.57
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one 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

(3S,4aS,6S,8aR)-7-(benzenesulfonyl)-6-(4-methoxyphenyl)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 118630168
4-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)-3-(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 77466080
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 140958121
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
4-(3,4-dimethoxyphenyl)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11027773
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
[(1R,2S,3S)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124745204
(4aR,6R,7S,8S,8aR)-6-methoxy-7,8-bis-(4-methylphenyl)sulfonyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 101253671
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
(2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 159274386

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one (CID 161076762) is (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is CCc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3C2S(=O)(=O)c2ccc(C)cc2)cc1.COc1ccc([C@@H]2CC(=O)[C@@H]3CC(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3C2S(=O)(=O)c2ccccc2)cc1.Cc1ccc([C@@H]2C[C@@H]3C(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)CC(=O)[C@@H]3CC2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
The InChIKey is UFJNHVWHXCNDNH-RYWBVNAXSA-N. The full InChI is InChI=1S/C39H42O5S2.C38H40O5S2.C36H36O6S2/c1-5-28-12-16-30(17-13-28)34-23-37(40)35-24-38(45(41,42)31-18-8-26(3)9-19-31)33(29-14-6-25(2)7-15-29)22-36(35)39(34)46(43,44)32-20-10-27(4)11-21-32;1-24-5-13-28(14-6-24)32-21-35-34(23-37(32)44(40,41)30-17-9-26(3)10-18-30)36(39)22-33(29-15-7-25(2)8-16-29)38(35)45(42,43)31-19-11-27(4)12-20-31;1-24-13-19-29(20-14-24)43(38,39)35-23-32-33(21-30(35)25-9-5-3-6-10-25)36(44(40,41)28-11-7-4-8-12-28)31(22-34(32)37)26-15-17-27(42-2)18-16-26/h6-21,33-36,38-39H,5,22-24H2,1-4H3;5-20,32-35,37-38H,21-23H2,1-4H3;3-20,30-33,35-36H,21-23H2,1-2H3/t33-,34-,35+,36-,38?,39?;32-,33-,34+,35-,37?,38?;30-,31-,32+,33-,35?,36?/m000/s1.
What are the key properties of (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one?
(3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one has a molecular weight of 1924.57 g/mol, XLogP of 21.75, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,6S,8aR)-4-(benzenesulfonyl)-3-(4-methoxyphenyl)-7-(4-methylphenyl)sulfonyl-6-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3,6-bis(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one;(3S,4aS,6S,8aR)-3-(4-ethylphenyl)-6-(4-methylphenyl)-4,7-bis-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one is sourced from PubChem (CID 161076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).