(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid

C88H151N11O10S — CID 162136167

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid (PubChem CID 162136167) has the molecular formula C88H151N11O10S and a molecular weight of 1555.31 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid.

Molecular Properties

• Compound Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid
• PubChem CID: 162136167
• Molecular Formula: C88H151N11O10S
• Molecular Weight: 1555.31 g/mol
• Exact Mass: 1554.14
• IUPAC Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid
• SMILES: C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CN)CC[C@]12C.C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COS(C)(=O)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CO)CC[C@]12C.CC(=O)O.CC(=O)O
• InChI: InChI=1S/C22H37N3O3S.C21H34N6.C21H36O2.C20H36N2O.2C2H4O2/c1-15-8-10-22(4,17(12-15)14-28-29(5,26)27)20-9-11-21(3)16(2)6-7-19(21)18(20)13-24-25-23;1-14-7-9-21(4,16(11-14)12-24-26-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-25-27-23;1-14-7-9-21(4,16(11-14)12-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-23;1-13-4-5-17-16(12-22)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)11-21;2*1-2(3)4/h15,17-20H,2,6-14H2,1,3-5H3;14,16-19H,2,5-13H2,1,3-4H3;14,16-19,22-23H,2,5-13H2,1,3-4H3;14-18,23H,1,4-12,21-22H2,2-3H3;2*1H3,(H,3,4)/t15-,17+,18-,19-,20-,21+,22-;2*14-,16+,17-,18-,19-,20+,21-;14-,15+,16+,17+,18+,19-,20+;;/m0001../s1
• InChIKey: NETNTBNGDQJKAP-VOTNDOQCSA-N
• XLogP: 20.43
• TPSA: 376.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.31
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid?

The IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid (CID 162136167) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid.

What is the SMILES notation for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid?

The canonical SMILES for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CN)CC[C@]12C.C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COS(C)(=O)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CO)CC[C@]12C.CC(=O)O.CC(=O)O.

What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid?

The InChIKey is NETNTBNGDQJKAP-VOTNDOQCSA-N. The full InChI is InChI=1S/C22H37N3O3S.C21H34N6.C21H36O2.C20H36N2O.2C2H4O2/c1-15-8-10-22(4,17(12-15)14-28-29(5,26)27)20-9-11-21(3)16(2)6-7-19(21)18(20)13-24-25-23;1-14-7-9-21(4,16(11-14)12-24-26-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-25-27-23;1-14-7-9-21(4,16(11-14)12-22)19-8-10-20(3)15(2)5-6-18(20)17(19)13-23;1-13-4-5-17-16(12-22)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)11-21;2*1-2(3)4/h15,17-20H,2,6-14H2,1,3-5H3;14,16-19H,2,5-13H2,1,3-4H3;14,16-19,22-23H,2,5-13H2,1,3-4H3;14-18,23H,1,4-12,21-22H2,2-3H3;2*1H3,(H,3,4)/t15-,17+,18-,19-,20-,21+,22-;2*14-,16+,17-,18-,19-,20+,21-;14-,15+,16+,17+,18+,19-,20+;;/m0001../s1.

What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid?

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid has a molecular weight of 1555.31 g/mol, XLogP of 20.43, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(aminomethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl methanesulfonate;(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol;acetic acid is sourced from PubChem (CID 162136167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).