[3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate

• ChemBase ID: 130524
• Molecular Formular: C130H250O15
• Molecular Mass: 2053.367
• Monoisotopic Mass: 2051.8799773
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)OC1C(C(C(C(O1)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)OCC1OC(OC2OC(COC(=O)C(C(CCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCCCCCCCCCCCCC)C(C(C2O)O)O)C(C(C1O)O)O)CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-71-81-89-97-105-117(131)116(104-96-88-80-74-73-78-86-94-102-114-108-112(114)100-92-84-76-68-63-59-55-40-36-32-28-24-20-16-12-8-4)128(140)142-110-120-122(134)124(136)126(138)130(144-120)145-129-125(137)123(135)121(133)119(143-129)109-141-127(139)115(103-95-87-79-70-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-72-66-69-77-85-93-101-113-107-111(113)99-91-83-75-67-62-58-54-39-35-31-27-23-19-15-11-7-3/h111-126,129-138H,5-110H2,1-4H3
• InChIKey: DJUMKUNMJWRLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-trihydroxy-6-({3,4,5-trihydroxy-6-[({2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyl}oxy)methyl]oxan-2-yl}oxy)oxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate
• IUPAC Traditional name: trehalose dimycolate
• Synonyms: Trehalose dimycolate

Database IDs

• CAS Number: 61512-20-7
• PubChem SID: 162224803
• PubChem CID: 451713
• Wikipedia Title: Trehalose_dimycolate

CALCULATED PROPERTIES

• Acid pKa: 11.906076
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): 43.549202
• LogD (pH = 7.4): 43.549187
• Log P: 43.549202
• Molar Refractivity: 610.3695 cm^3
• Polarizability: 245.86732 Å^3
• Polar Surface Area: 242.13 Å^2
• Rotatable Bonds: 116
• Lipinski's Rule of Five: false