[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

C46H73N4O6+3 — CID 162915926

IUPAC[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
SMILESCC[NH2+]C1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC3(C)C=CC=CC3)C1C2=O
InChIInChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/p+3
InChIKeyPMDYPIZWCAOAFI-UHFFFAOYSA-Q
MW778.11 g/mol
LogP2.60
Rot. Bonds16

About [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (PubChem CID 162915926) has the molecular formula C46H73N4O6+3 and a molecular weight of 778.11 g/mol. Its IUPAC name is [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.

Molecular Properties

Compound Name[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
PubChem CID162915926
Molecular FormulaC46H73N4O6+3
Molecular Weight778.11 g/mol
Exact Mass777.55
IUPAC Name[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
SMILESCC[NH2+]C1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC3(C)C=CC=CC3)C1C2=O
InChIInChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/p+3
InChIKeyPMDYPIZWCAOAFI-UHFFFAOYSA-Q
XLogP2.60
TPSA155.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.11
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The IUPAC name of [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (CID 162915926) is [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.
What is the SMILES notation for [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The canonical SMILES for [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is CC[NH2+]C1CC2C=CCCC2CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCC(CC3(C)C=CC=CC3)C1C2=O.
What is the InChIKey of [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
The InChIKey is PMDYPIZWCAOAFI-UHFFFAOYSA-Q. The full InChI is InChI=1S/C46H70N4O6/c1-5-48-38-24-33-13-8-7-12-32(33)23-35(38)28-55-43(54)46-42(53)40-34(25-44(3)19-9-6-10-20-44)14-11-15-37(40)41(52)45(46,56-46)26-36(27-51)30(2)16-17-31-18-21-49-39(22-31)50-29-47-4/h6,8-10,13,19,31-35,37-40,47-51H,5,7,11-12,14-18,20-29H2,1-4H3/p+3.
What are the key properties of [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?
[[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium has a molecular weight of 778.11 g/mol, XLogP of 2.60, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[[1a-[[3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methoxycarbonyl]-3-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is sourced from PubChem (CID 162915926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).