[(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate

C28H48N3O5S- — CID 23426071

About [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate

[(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate (PubChem CID 23426071) has the molecular formula C28H48N3O5S- and a molecular weight of 538.78 g/mol. Its IUPAC name is [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate
• PubChem CID: 23426071
• Molecular Formula: C28H48N3O5S-
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.33
• IUPAC Name: [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate
• SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](OS(=O)(=O)ON[C-](N)N(C)C)[C@H](C)CCCc1ccoc1
• InChI: InChI=1S/C28H48N3O5S/c1-20-12-13-25-27(3,4)15-9-16-28(25,5)23(20)18-24(21(2)10-8-11-22-14-17-34-19-22)35-37(32,33)36-30-26(29)31(6)7/h12,14,17,19,21,23-25,30H,8-11,13,15-16,18,29H2,1-7H3/q-1/t21-,23+,24+,25+,28-/m1/s1
• InChIKey: PNZVQYJDTKFBQS-IZRCBWFOSA-N
• XLogP: 5.55
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate?

The IUPAC name of [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate (CID 23426071) is [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate.

What is the SMILES notation for [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate?

The canonical SMILES for [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](OS(=O)(=O)ON[C-](N)N(C)C)[C@H](C)CCCc1ccoc1.

What is the InChIKey of [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate?

The InChIKey is PNZVQYJDTKFBQS-IZRCBWFOSA-N. The full InChI is InChI=1S/C28H48N3O5S/c1-20-12-13-25-27(3,4)15-9-16-28(25,5)23(20)18-24(21(2)10-8-11-22-14-17-34-19-22)35-37(32,33)36-30-26(29)31(6)7/h12,14,17,19,21,23-25,30H,8-11,13,15-16,18,29H2,1-7H3/q-1/t21-,23+,24+,25+,28-/m1/s1.

What are the key properties of [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate?

[(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate has a molecular weight of 538.78 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-(furan-3-yl)-3-methylhexan-2-yl] [[amino(dimethylamino)methyl]amino] sulfate is sourced from PubChem (CID 23426071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).