triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium

C44H56O3P+ — CID 122180227

IUPACtriphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2
InChIInChI=1S/C44H56O3P/c1-41-28-24-38-42(2)26-17-27-43(3,37(42)25-29-44(38,33-41)32-39(41)45)40(46)47-30-15-4-5-16-31-48(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,18-23,37-38H,4-5,15-17,24-33H2,1-3H3/q+1/t37-,38-,41-,42+,43+,44-/m0/s1
InChIKeyLVZVVUUKQOBPNV-XJVDRXDBSA-N
MW663.90 g/mol
LogP9.46
Rot. Bonds11

About triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium

triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium (PubChem CID 122180227) has the molecular formula C44H56O3P+ and a molecular weight of 663.90 g/mol. Its IUPAC name is triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium
PubChem CID122180227
Molecular FormulaC44H56O3P+
Molecular Weight663.90 g/mol
Exact Mass663.40
IUPAC Nametriphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium
SMILESC[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2
InChIInChI=1S/C44H56O3P/c1-41-28-24-38-42(2)26-17-27-43(3,37(42)25-29-44(38,33-41)32-39(41)45)40(46)47-30-15-4-5-16-31-48(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,18-23,37-38H,4-5,15-17,24-33H2,1-3H3/q+1/t37-,38-,41-,42+,43+,44-/m0/s1
InChIKeyLVZVVUUKQOBPNV-XJVDRXDBSA-N
XLogP9.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium?
The IUPAC name of triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium (CID 122180227) is triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium.
What is the SMILES notation for triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium?
The canonical SMILES for triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2.
What is the InChIKey of triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium?
The InChIKey is LVZVVUUKQOBPNV-XJVDRXDBSA-N. The full InChI is InChI=1S/C44H56O3P/c1-41-28-24-38-42(2)26-17-27-43(3,37(42)25-29-44(38,33-41)32-39(41)45)40(46)47-30-15-4-5-16-31-48(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,18-23,37-38H,4-5,15-17,24-33H2,1-3H3/q+1/t37-,38-,41-,42+,43+,44-/m0/s1.
What are the key properties of triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium?
triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium has a molecular weight of 663.90 g/mol, XLogP of 9.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[6-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyhexyl]phosphanium is sourced from PubChem (CID 122180227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).