[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate

C53H88NO2+ — CID 73427098

IUPAC[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate
SMILESCCCCCCCCCCCCCCCCC[n+]1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C53H88NO2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54-38-25-26-42(39-54)48(55)56-46-31-33-51(7)44(49(46,4)5)30-34-53(9)45(51)28-27-43-47-41(3)40(2)29-32-50(47,6)35-36-52(43,53)8/h25-27,38-41,44-47H,10-24,28-37H2,1-9H3/q+1/t40-,41+,44+,45-,46+,47+,50-,51+,52-,53-/m1/s1
InChIKeyZIGOJVJAHJYLCP-GJQOQZRSSA-N
MW771.29 g/mol
LogP15.05
Rot. Bonds18

About [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate (PubChem CID 73427098) has the molecular formula C53H88NO2+ and a molecular weight of 771.29 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate
PubChem CID73427098
Molecular FormulaC53H88NO2+
Molecular Weight771.29 g/mol
Exact Mass770.68
IUPAC Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate
SMILESCCCCCCCCCCCCCCCCC[n+]1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIInChI=1S/C53H88NO2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54-38-25-26-42(39-54)48(55)56-46-31-33-51(7)44(49(46,4)5)30-34-53(9)45(51)28-27-43-47-41(3)40(2)29-32-50(47,6)35-36-52(43,53)8/h25-27,38-41,44-47H,10-24,28-37H2,1-9H3/q+1/t40-,41+,44+,45-,46+,47+,50-,51+,52-,53-/m1/s1
InChIKeyZIGOJVJAHJYLCP-GJQOQZRSSA-N
XLogP15.05
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate (CID 73427098) is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate is CCCCCCCCCCCCCCCCC[n+]1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate?
The InChIKey is ZIGOJVJAHJYLCP-GJQOQZRSSA-N. The full InChI is InChI=1S/C53H88NO2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54-38-25-26-42(39-54)48(55)56-46-31-33-51(7)44(49(46,4)5)30-34-53(9)45(51)28-27-43-47-41(3)40(2)29-32-50(47,6)35-36-52(43,53)8/h25-27,38-41,44-47H,10-24,28-37H2,1-9H3/q+1/t40-,41+,44+,45-,46+,47+,50-,51+,52-,53-/m1/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate?
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate has a molecular weight of 771.29 g/mol, XLogP of 15.05, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-heptadecylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 73427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).