[38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol

• ChemBase ID: 126358
• Molecular Formular: C86H172O6
• Molecular Mass: 1302.28228
• Monoisotopic Mass: 1301.31539322
• SMILES: CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C
• Canonical SMILES: OCC1OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOC1)C)C)C)C)C)C)C)C)CO
• InChI: InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3
• InChIKey: VMHUDYKDOMRJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol
• IUPAC Traditional name: caldarchaeol
• Synonyms: Dibiphytanyldiglycerol tetraether; Caldarchaeol

Database IDs

• CAS Number: 99529-31-4
• PubChem SID: 162220692
• PubChem CID: 13870146; 5771745
• Chemspider ID: 4696841
• Wikipedia Title: Caldarchaeol

CALCULATED PROPERTIES

• Acid pKa: 14.302059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 29.194223
• LogD (pH = 7.4): 29.194223
• Log P: 29.194223
• Molar Refractivity: 405.5526 cm^3
• Polarizability: 162.56737 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false