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Trehalose 6,6'-dimycolate

CAT: 0926-OT10667-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-OT10667-01Size:1 mg
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CAS Number
61512-20-7
Synonyms
Cord Factor
MDL Number
MFCD18643296
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCC (C (CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC) O) C (=O) OC[C@@H]2[C@H] ([C@@H] ([C@H] ([C@H] (O2) O[C@@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) COC (=O) C (CCCCCCCCCCCCCCCCCCCCCCCC) C (CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC) O) O) O) O) O) O) O
Controlled
No

Chemical Information

Cord Factor
CAS Number61512-20-7
PubChem CID131750187
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoate
Molecular FormulaC130H250O15
Molecular Weight2053.4
XLogP52.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count116
Heavy Atom Count145
Formal Charge0
Complexity2530
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O
InChI
InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-55-59-63-71-79-87-95-103-115(117(131)105-97-89-81-73-65-69-77-85-93-101-113-107-111(113)99-91-83-75-67-61-57-53-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(104-96-88-80-72-64-60-56-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)118(132)106-98-90-82-74-66-70-78-86-94-102-114-108-112(114)100-92-84-76-68-62-58-54-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1
InChIKey
DNTVYCRMHZDZGU-MJSODCSWSA-N
Chemical Structure
2D Structure
2D structure of Cord Factor
CAS: 61512-20-7
CID: 131750187
Formula: C130H250O15
MW: 2053.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2053.4
XLogP352.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count15
Rotatable Bond Count116
Exact Mass2052.88333210
Monoisotopic Mass2051.87997726
Topological Polar Surface Area242 Ų
Heavy Atom Count145
Formal Charge0
Complexity2530
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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