2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium

C55H76O4P+ — CID 155811915

About 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium

2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium (PubChem CID 155811915) has the molecular formula C55H76O4P+ and a molecular weight of 832.18 g/mol. Its IUPAC name is 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium
• PubChem CID: 155811915
• Molecular Formula: C55H76O4P+
• Molecular Weight: 832.18 g/mol
• Exact Mass: 831.55
• IUPAC Name: 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCOCCOCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C55H76O4P/c1-40(2)45-27-31-55(33-32-53(7)46(49(45)55)24-25-48-52(6)29-26-41(3)51(4,5)47(52)28-30-54(48,53)8)50(56)59-37-36-57-34-35-58-38-39-60(42-18-12-9-13-19-42,43-20-14-10-15-21-43)44-22-16-11-17-23-44/h9-23,41,45-49H,1,24-39H2,2-8H3/q+1/t41-,45-,46+,47-,48+,49+,52-,53+,54+,55-/m0/s1
• InChIKey: RCJMYYQPLGNZIA-NPUKJUDISA-N
• XLogP: 11.85
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.18
LogP ≤ 5	11.85
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium?

The IUPAC name of 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium (CID 155811915) is 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium.

What is the SMILES notation for 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium?

The canonical SMILES for 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium is C=C(C)[C@@H]1CC[C@]2(C(=O)OCCOCCOCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium?

The InChIKey is RCJMYYQPLGNZIA-NPUKJUDISA-N. The full InChI is InChI=1S/C55H76O4P/c1-40(2)45-27-31-55(33-32-53(7)46(49(45)55)24-25-48-52(6)29-26-41(3)51(4,5)47(52)28-30-54(48,53)8)50(56)59-37-36-57-34-35-58-38-39-60(42-18-12-9-13-19-42,43-20-14-10-15-21-43)44-22-16-11-17-23-44/h9-23,41,45-49H,1,24-39H2,2-8H3/q+1/t41-,45-,46+,47-,48+,49+,52-,53+,54+,55-/m0/s1.

What are the key properties of 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium?

2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium has a molecular weight of 832.18 g/mol, XLogP of 11.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,9,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyethoxy]ethoxy]ethyl-triphenylphosphanium is sourced from PubChem (CID 155811915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).