PENTAERYTHRITYL TET- RAABIETATE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BQSWWPVLPPRSPJ-UHFFFAOYSA-N
Smiles CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(=CC6=CC[C@@H]45)C(C)C)(COC(=O)[C@]7(C)CCC[C@]8(C)[C@H]9CCC(=CC9=CC[C@@H]78)C(C)C)COC(=O)[C@]%10(C)CCC[C@]%11(C)[C@H]%12CCC(=CC%12=CC[C@@H]%10%11)C(C)C)[C@H]2CC1
InChI
InChI=1S/C85H124O8/c1-53(2)57-21-29-65-61(45-57)25-33-69-77(65,9)37-17-41-81(69,13)73(86)90-49-85(50-91-74(87)82(14)42-18-38-78(10)66-30-22-58(54(3)4)46-62(66)26-34-70(78)82,51-92-75(88)83(15)43-19-39-79(11)67-31-23-59(55(5)6)47-63(67)27-35-71(79)83)52-93-76(89)84(16)44-20-40-80(12)68-32-24-60(56(7)8)48-64(68)28-36-72(80)84/h25-28,45-48,53-56,65-72H,17-24,29-44,49-52H2,1-16H3/t65-,66-,67-,68-,69+,70+,71+,72+,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C85H124O8
Molecular Weight 1272.93
AlogP 20.69
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 105.2
Heavy Atoms 93.0

Cross References

Resources Reference
CAS NUMBER 127-23-1
NORMAN SUSDAT
PubChem 44135884
ChemSpider 144243.0
CONTENTS