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

C70H115N5O11 — CID 158229345

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

[(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (PubChem CID 158229345) has the molecular formula C70H115N5O11 and a molecular weight of 1202.71 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
• PubChem CID: 158229345
• Molecular Formula: C70H115N5O11
• Molecular Weight: 1202.71 g/mol
• Exact Mass: 1201.86
• IUPAC Name: [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
• SMILES: C=C1[C@@H](O)C[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.C=C1[C@@H](OC(C)=O)C[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1[C@@H](OC(C)=O)C[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C
• InChI: InChI=1S/C25H39N3O4.C25H41NO4.C20H35NO3/c1-15-7-9-25(6,19(11-15)14-31-17(3)29)21-8-10-24(5)16(2)23(32-18(4)30)12-22(24)20(21)13-27-28-26;1-15-7-9-25(6,19(11-15)14-29-17(3)27)21-8-10-24(5)16(2)23(30-18(4)28)12-22(24)20(21)13-26;1-12-18(24)9-17-15(10-21)16(5-7-19(12,17)2)20(3)6-4-14(23)8-13(20)11-22/h15,19-23H,2,7-14H2,1,3-6H3;15,19-23H,2,7-14,26H2,1,3-6H3;13-18,22-24H,1,4-11,21H2,2-3H3/t2*15-,19+,20+,21-,22-,23-,24+,25-;13-,14+,15-,16+,17+,18+,19-,20+/m001/s1
• InChIKey: GEEMBNXYIPSION-IEZIGKFTSA-N
• XLogP: 12.41
• TPSA: 266.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.71
LogP ≤ 5	12.41
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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?

The IUPAC name of [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (CID 158229345) is [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.

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

The canonical SMILES for [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is C=C1[C@@H](O)C[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.C=C1[C@@H](OC(C)=O)C[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1[C@@H](OC(C)=O)C[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.

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

The InChIKey is GEEMBNXYIPSION-IEZIGKFTSA-N. The full InChI is InChI=1S/C25H39N3O4.C25H41NO4.C20H35NO3/c1-15-7-9-25(6,19(11-15)14-31-17(3)29)21-8-10-24(5)16(2)23(32-18(4)30)12-22(24)20(21)13-27-28-26;1-15-7-9-25(6,19(11-15)14-29-17(3)27)21-8-10-24(5)16(2)23(30-18(4)28)12-22(24)20(21)13-26;1-12-18(24)9-17-15(10-21)16(5-7-19(12,17)2)20(3)6-4-14(23)8-13(20)11-22/h15,19-23H,2,7-14H2,1,3-6H3;15,19-23H,2,7-14,26H2,1,3-6H3;13-18,22-24H,1,4-11,21H2,2-3H3/t2*15-,19+,20+,21-,22-,23-,24+,25-;13-,14+,15-,16+,17+,18+,19-,20+/m001/s1.

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

[(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol has a molecular weight of 1202.71 g/mol, XLogP of 12.41, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-2-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-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-[(2S,3aS,4R,5S,7aS)-2-acetyloxy-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(2S,3aS,6S,7R,7aS)-7-(aminomethyl)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is sourced from PubChem (CID 158229345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).