[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate

C56H100O2 — CID 10724071

IUPAC[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CCC2=C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-37-38-54(7)47(52(49,4)5)36-39-56(9)48(54)35-34-45-46-44-51(2,3)40-41-53(46,6)42-43-55(45,56)8/h47-49H,10-44H2,1-9H3/t47?,48-,49+,53-,54+,55-,56-/m1/s1
InChIKeyXRMNSXCZJQYUGX-ZMGKYNGMSA-N
MW805.41 g/mol
LogP18.25
Rot. Bonds25

About [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate

[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate (PubChem CID 10724071) has the molecular formula C56H100O2 and a molecular weight of 805.41 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate.

Molecular Properties

Compound Name[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
PubChem CID10724071
Molecular FormulaC56H100O2
Molecular Weight805.41 g/mol
Exact Mass804.77
IUPAC Name[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CCC2=C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-37-38-54(7)47(52(49,4)5)36-39-56(9)48(54)35-34-45-46-44-51(2,3)40-41-53(46,6)42-43-55(45,56)8/h47-49H,10-44H2,1-9H3/t47?,48-,49+,53-,54+,55-,56-/m1/s1
InChIKeyXRMNSXCZJQYUGX-ZMGKYNGMSA-N
XLogP18.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 518.25
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'}

Analyze [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate with MolForge

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Related Compounds

5-[[(3S,6aR,6bS,8aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-oxopentanoic acid
CID 145092639
(4aS,6aS,6bR,10S,12aR)-10-(3-carboxypropanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
CID 145092643
(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
CID 124540685
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tetracosanoate
CID 102058237
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] docosanoate
CID 162933013
[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexanoate
CID 162891380
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] decanoate
CID 102145946
[(3S,6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] tridecanoate
CID 10032065
[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-hexadec-9-enoate
CID 101341911
(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) octanoate
CID 74369062
[(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 102276844
(10-hexadecanoyloxy-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) hexadecanoate
CID 162981237

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate?
The IUPAC name of [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate (CID 10724071) is [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate.
What is the SMILES notation for [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate?
The canonical SMILES for [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2CCC2=C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate?
The InChIKey is XRMNSXCZJQYUGX-ZMGKYNGMSA-N. The full InChI is InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-37-38-54(7)47(52(49,4)5)36-39-56(9)48(54)35-34-45-46-44-51(2,3)40-41-53(46,6)42-43-55(45,56)8/h47-49H,10-44H2,1-9H3/t47?,48-,49+,53-,54+,55-,56-/m1/s1.
What are the key properties of [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate?
[(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate has a molecular weight of 805.41 g/mol, XLogP of 18.25, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] hexacosanoate is sourced from PubChem (CID 10724071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).