[(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium

C41H63N3O6+2 — CID 163182076

About [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium

[(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium (PubChem CID 163182076) has the molecular formula C41H63N3O6+2 and a molecular weight of 693.97 g/mol. Its IUPAC name is [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium.

Molecular Properties

• Compound Name: [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium
• PubChem CID: 163182076
• Molecular Formula: C41H63N3O6+2
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.47
• IUPAC Name: [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium
• SMILES: CC[NH2+][C@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CC1(C3CC[NH2+]C(N)C3)CCCCC1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C41H61N3O6/c1-3-43-34-20-28-12-6-5-11-27(28)19-29(34)25-49-38(48)41-37(47)33-14-8-7-13-32(33)36(46)40(41,50-41)23-30(24-45)26(2)22-39(16-9-4-10-17-39)31-15-18-44-35(42)21-31/h6,12,20,27,29,31-35,43-45H,3-5,7-11,13-19,21-25,42H2,1-2H3/p+2/t27-,29-,31?,32?,33?,34-,35?,40-,41-/m0/s1
• InChIKey: NTBMIRCEGJXHLW-CUMBXOFMSA-P
• XLogP: 3.16
• TPSA: 152.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium?

The IUPAC name of [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium (CID 163182076) is [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium.

What is the SMILES notation for [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium?

The canonical SMILES for [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium is CC[NH2+][C@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CC1(C3CC[NH2+]C(N)C3)CCCCC1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium?

The InChIKey is NTBMIRCEGJXHLW-CUMBXOFMSA-P. The full InChI is InChI=1S/C41H61N3O6/c1-3-43-34-20-28-12-6-5-11-27(28)19-29(34)25-49-38(48)41-37(47)33-14-8-7-13-32(33)36(46)40(41,50-41)23-30(24-45)26(2)22-39(16-9-4-10-17-39)31-15-18-44-35(42)21-31/h6,12,20,27,29,31-35,43-45H,3-5,7-11,13-19,21-25,42H2,1-2H3/p+2/t27-,29-,31?,32?,33?,34-,35?,40-,41-/m0/s1.

What are the key properties of [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium?

[(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium has a molecular weight of 693.97 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium is sourced from PubChem (CID 163182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).