[(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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)

C107H164N4O9 — CID 159746421

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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)

[(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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol) (PubChem CID 159746421) has the molecular formula C107H164N4O9 and a molecular weight of 1650.51 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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol).

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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)
• PubChem CID: 159746421
• Molecular Formula: C107H164N4O9
• Molecular Weight: 1650.51 g/mol
• Exact Mass: 1649.25
• 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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)
• SMILES: 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](CNC(=O)c3ccccc3)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
• InChI: InChI=1S/C30H43NO3.2C27H41NO2.C23H39NO2/c1-20-13-15-30(5,24(17-20)19-34-22(3)32)27-14-16-29(4)21(2)11-12-26(29)25(27)18-31-28(33)23-9-7-6-8-10-23;2*1-19-9-10-24-23(17-28-16-20-7-5-4-6-8-20)25(12-14-26(19,24)2)27(3)13-11-22(30)15-21(27)18-29;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/h6-10,20,24-27H,2,11-19H2,1,3-5H3,(H,31,33);2*4-8,21-25,28-30H,1,9-18H2,2-3H3;15,18-21H,2,6-14,24H2,1,3-5H3/t20-,24+,25-,26?,27?,29+,30-;2*21-,22+,23+,24?,25?,26-,27+;15-,18+,19-,20?,21?,22+,23-/m0110/s1
• InChIKey: NDCAUYXJLBYYOB-BFQJGUJQSA-N
• XLogP: 21.24
• TPSA: 212.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.51
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)?

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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol) (CID 159746421) 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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol).

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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)?

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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol) is 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](CNC(=O)c3ccccc3)C([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.C=C1CCC2[C@H](CNCc3ccccc3)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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)?

The InChIKey is NDCAUYXJLBYYOB-BFQJGUJQSA-N. The full InChI is InChI=1S/C30H43NO3.2C27H41NO2.C23H39NO2/c1-20-13-15-30(5,24(17-20)19-34-22(3)32)27-14-16-29(4)21(2)11-12-26(29)25(27)18-31-28(33)23-9-7-6-8-10-23;2*1-19-9-10-24-23(17-28-16-20-7-5-4-6-8-20)25(12-14-26(19,24)2)27(3)13-11-22(30)15-21(27)18-29;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/h6-10,20,24-27H,2,11-19H2,1,3-5H3,(H,31,33);2*4-8,21-25,28-30H,1,9-18H2,2-3H3;15,18-21H,2,6-14,24H2,1,3-5H3/t20-,24+,25-,26?,27?,29+,30-;2*21-,22+,23+,24?,25?,26-,27+;15-,18+,19-,20?,21?,22+,23-/m0110/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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol)?

[(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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol) has a molecular weight of 1650.51 g/mol, XLogP of 21.24, 22 rotatable bonds, 8 hydrogen bond donors, and 12 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-(benzamidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;bis((1S,3S,4R)-4-[(4R,7aS)-4-[(benzylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol) is sourced from PubChem (CID 159746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).