(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane

C119H204N2O12S4 — CID 161302507

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane (PubChem CID 161302507) has the molecular formula C119H204N2O12S4 and a molecular weight of 1983.21 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane
• PubChem CID: 161302507
• Molecular Formula: C119H204N2O12S4
• Molecular Weight: 1983.21 g/mol
• Exact Mass: 1981.43
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane
• SMILES: C.C.C.C.CC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.O=C=O
• InChI: InChI=1S/C28H41NO2S2.C27H39NO3S2.C21H38O.C20H36O2.C18H34O2.CO2.4CH4/c1-20(10-8-17-27(2,3)4)22-14-15-23-21(11-9-18-28(22,23)5)16-19-33(30,31)26-29-24-12-6-7-13-25(24)32-26;1-19(9-7-16-26(2,3)29)21-13-14-22-20(10-8-17-27(21,22)4)15-18-33(30,31)25-28-23-11-5-6-12-24(23)32-25;1-6-9-17-11-8-15-21(5)18(12-13-19(17)21)16(2)10-7-14-20(3,4)22;1-15(7-5-12-19(2,3)22)17-9-10-18-16(11-14-21)8-6-13-20(17,18)4;1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4;2-1-3;;;;/h6-7,12-13,16,20,22-23H,8-11,14-15,17-19H2,1-5H3;5-6,11-12,15,19,21-22,29H,7-10,13-14,16-18H2,1-4H3;9,16,18-19,22H,6-8,10-15H2,1-5H3;11,15,17-18,21-22H,5-10,12-14H2,1-4H3;13-16,19-20H,5-12H2,1-4H3;;4*1H4/b21-16+;20-15+;17-9+;16-11+;;;;;;/t20-,22-,23+,28-;19-,21-,22+,27-;16-,18-,19+,21-;15-,17-,18+,20-;13-,14-,15+,16+,18-;;;;;/m11111...../s1
• InChIKey: VHUQEYFAFWTMEG-QSEMQDHPSA-N
• XLogP: 31.77
• TPSA: 249.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.21
LogP ≤ 5	31.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane (CID 161302507) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane is C.C.C.C.CC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.C[C@H](CCCC(C)(C)C)[C@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/CS(=O)(=O)c3nc4ccccc4s3)CCC[C@]12C.C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.O=C=O.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane?

The InChIKey is VHUQEYFAFWTMEG-QSEMQDHPSA-N. The full InChI is InChI=1S/C28H41NO2S2.C27H39NO3S2.C21H38O.C20H36O2.C18H34O2.CO2.4CH4/c1-20(10-8-17-27(2,3)4)22-14-15-23-21(11-9-18-28(22,23)5)16-19-33(30,31)26-29-24-12-6-7-13-25(24)32-26;1-19(9-7-16-26(2,3)29)21-13-14-22-20(10-8-17-27(21,22)4)15-18-33(30,31)25-28-23-11-5-6-12-24(23)32-25;1-6-9-17-11-8-15-21(5)18(12-13-19(17)21)16(2)10-7-14-20(3,4)22;1-15(7-5-12-19(2,3)22)17-9-10-18-16(11-14-21)8-6-13-20(17,18)4;1-13(7-5-11-17(2,3)20)14-9-10-15-16(19)8-6-12-18(14,15)4;2-1-3;;;;/h6-7,12-13,16,20,22-23H,8-11,14-15,17-19H2,1-5H3;5-6,11-12,15,19,21-22,29H,7-10,13-14,16-18H2,1-4H3;9,16,18-19,22H,6-8,10-15H2,1-5H3;11,15,17-18,21-22H,5-10,12-14H2,1-4H3;13-16,19-20H,5-12H2,1-4H3;;4*1H4/b21-16+;20-15+;17-9+;16-11+;;;;;;/t20-,22-,23+,28-;19-,21-,22+,27-;16-,18-,19+,21-;15-,17-,18+,20-;13-,14-,15+,16+,18-;;;;;/m11111...../s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane?

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane has a molecular weight of 1983.21 g/mol, XLogP of 31.77, 32 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-propylidene-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(6R)-6-[(1R,3aS,4E,7aR)-4-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]sulfonyl-1,3-benzothiazole;(6R)-6-[(1R,3aS,4E,7aR)-4-(2-hydroxyethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;(1R,3aR,4S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;carbon dioxide;methane is sourced from PubChem (CID 161302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).