[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium

C76H142N2O4+2 — CID 58840663

About [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium

[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium (PubChem CID 58840663) has the molecular formula C76H142N2O4+2 and a molecular weight of 1147.98 g/mol. Its IUPAC name is [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium.

Molecular Properties

• Compound Name: [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium
• PubChem CID: 58840663
• Molecular Formula: C76H142N2O4+2
• Molecular Weight: 1147.98 g/mol
• Exact Mass: 1147.10
• IUPAC Name: [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium
• SMILES: C=C(C)C1CC[C@]2(COC(=O)C[N+](C)(CCCCCCCCCC)CCCCCCCCCC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[N+](C)(CCCCCCCCCC)CCCCCCCCCC)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C76H142N2O4/c1-14-18-22-26-30-34-38-42-56-77(12,57-43-39-35-31-27-23-19-15-2)60-69(79)81-62-76-53-48-64(63(5)6)71(76)65-46-47-67-73(9)51-50-68(72(7,8)66(73)49-52-75(67,11)74(65,10)54-55-76)82-70(80)61-78(13,58-44-40-36-32-28-24-20-16-3)59-45-41-37-33-29-25-21-17-4/h64-68,71H,5,14-62H2,1-4,6-13H3/q+2/t64?,65?,66?,67?,68-,71?,73-,74+,75+,76+/m0/s1
• InChIKey: QWZRVAJVWWNKGU-CLSKVFTLSA-N
• XLogP: 21.56
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.98
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium?

The IUPAC name of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium (CID 58840663) is [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium.

What is the SMILES notation for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium?

The canonical SMILES for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium is C=C(C)C1CC[C@]2(COC(=O)C[N+](C)(CCCCCCCCCC)CCCCCCCCCC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[N+](C)(CCCCCCCCCC)CCCCCCCCCC)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium?

The InChIKey is QWZRVAJVWWNKGU-CLSKVFTLSA-N. The full InChI is InChI=1S/C76H142N2O4/c1-14-18-22-26-30-34-38-42-56-77(12,57-43-39-35-31-27-23-19-15-2)60-69(79)81-62-76-53-48-64(63(5)6)71(76)65-46-47-67-73(9)51-50-68(72(7,8)66(73)49-52-75(67,11)74(65,10)54-55-76)82-70(80)61-78(13,58-44-40-36-32-28-24-20-16-3)59-45-41-37-33-29-25-21-17-4/h64-68,71H,5,14-62H2,1-4,6-13H3/q+2/t64?,65?,66?,67?,68-,71?,73-,74+,75+,76+/m0/s1.

What are the key properties of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium?

[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium has a molecular weight of 1147.98 g/mol, XLogP of 21.56, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[didecyl(methyl)azaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-didecyl-methylazanium is sourced from PubChem (CID 58840663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).