[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane

C94H166N6O12S2 — CID 160991646

About [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane

[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane (PubChem CID 160991646) has the molecular formula C94H166N6O12S2 and a molecular weight of 1636.53 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane.

Molecular Properties

• Compound Name: [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane
• PubChem CID: 160991646
• Molecular Formula: C94H166N6O12S2
• Molecular Weight: 1636.53 g/mol
• Exact Mass: 1635.20
• IUPAC Name: [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane
• SMILES: C.C.C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNS(C)(=O)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNS(C)(=O)=O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
• InChI: InChI=1S/C24H41NO4S.C23H37N3O2.C23H39NO2.C21H37NO4S.3CH4/c1-16-9-11-24(5,19(13-16)15-29-18(3)26)22-10-12-23(4)17(2)7-8-21(23)20(22)14-25-30(6,27)28;1-15-8-10-23(5,18(12-15)14-28-17(3)27)21-9-11-22(4)16(2)6-7-20(22)19(21)13-25-26-24;1-15-8-10-23(5,18(12-15)14-26-17(3)25)21-9-11-22(4)16(2)6-7-20(22)19(21)13-24;1-14-5-6-18-17(12-22-27(4,25)26)19(8-10-20(14,18)2)21(3)9-7-16(24)11-15(21)13-23;;;/h16,19-22,25H,2,7-15H2,1,3-6H3;15,18-21H,2,6-14H2,1,3-5H3;15,18-21H,2,6-14,24H2,1,3-5H3;15-19,22-24H,1,5-13H2,2-4H3;3*1H4/t16-,19+,20-,21?,22?,23+,24-;2*15-,18+,19-,20?,21?,22+,23-;15-,16+,17+,18?,19?,20-,21+;;;/m0001.../s1
• InChIKey: TUSALBAJBYMDQO-RXYAUQLWSA-N
• XLogP: 20.39
• TPSA: 286.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.53
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane?

The IUPAC name of [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane (CID 160991646) is [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane.

What is the SMILES notation for [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane?

The canonical SMILES for [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane is C.C.C.C=C1CCC2[C@H](CN)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNS(C)(=O)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNS(C)(=O)=O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.

What is the InChIKey of [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane?

The InChIKey is TUSALBAJBYMDQO-RXYAUQLWSA-N. The full InChI is InChI=1S/C24H41NO4S.C23H37N3O2.C23H39NO2.C21H37NO4S.3CH4/c1-16-9-11-24(5,19(13-16)15-29-18(3)26)22-10-12-23(4)17(2)7-8-21(23)20(22)14-25-30(6,27)28;1-15-8-10-23(5,18(12-15)14-28-17(3)27)21-9-11-22(4)16(2)6-7-20(22)19(21)13-25-26-24;1-15-8-10-23(5,18(12-15)14-26-17(3)25)21-9-11-22(4)16(2)6-7-20(22)19(21)13-24;1-14-5-6-18-17(12-22-27(4,25)26)19(8-10-20(14,18)2)21(3)9-7-16(24)11-15(21)13-23;;;/h16,19-22,25H,2,7-15H2,1,3-6H3;15,18-21H,2,6-14H2,1,3-5H3;15,18-21H,2,6-14,24H2,1,3-5H3;15-19,22-24H,1,5-13H2,2-4H3;3*1H4/t16-,19+,20-,21?,22?,23+,24-;2*15-,18+,19-,20?,21?,22+,23-;15-,16+,17+,18?,19?,20-,21+;;;/m0001.../s1.

What are the key properties of [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane?

[(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane has a molecular weight of 1636.53 g/mol, XLogP of 20.39, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-2-[(4R,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;[(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;N-[[(4R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]methanesulfonamide;[(1S,2R,5S)-2-[(4R,7aS)-4-(methanesulfonamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;methane is sourced from PubChem (CID 160991646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).