(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane

• ChemBase编号: 158365
• 分子式: C180H348O30
• 平均质量: 2992.67112
• 单一同位素质量: 2990.57054974
• SMILES: CCCCCCCCOC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)OCCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCO[C@H]1[C@@H]2O[C@@H]([C@H]([C@@H]1OCCCCCCCC)O[C@H]1O[C@H](COCCCCCCCC)[C@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@H]1O[C@H](COCCCCCCCC)[C@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@H]1O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O2)[C@H](OCCCCCCCC)[C@H]4OCCCCCCCC)COCCCCCCCC)[C@H](OCCCCCCCC)[C@H]3OCCCCCCCC)COCCCCCCCC)[C@H](OCCCCCCCC)[C@H]1OCCCCCCCC)COCCCCCCCC)COCCCCCCCC
• InChI: InChI=1S/C180H348O30/c1-19-37-55-73-91-109-127-181-145-151-157-163(187-133-115-97-79-61-43-25-7)169(193-139-121-103-85-67-49-31-13)175(199-151)206-158-152(146-182-128-110-92-74-56-38-20-2)201-177(171(195-141-123-105-87-69-51-33-15)164(158)188-134-116-98-80-62-44-26-8)208-160-154(148-184-130-112-94-76-58-40-22-4)203-179(173(197-143-125-107-89-71-53-35-17)166(160)190-136-118-100-82-64-46-28-10)210-162-156(150-186-132-114-96-78-60-42-24-6)204-180(174(198-144-126-108-90-72-54-36-18)168(162)192-138-120-102-84-66-48-30-12)209-161-155(149-185-131-113-95-77-59-41-23-5)202-178(172(196-142-124-106-88-70-52-34-16)167(161)191-137-119-101-83-65-47-29-11)207-159-153(147-183-129-111-93-75-57-39-21-3)200-176(205-157)170(194-140-122-104-86-68-50-32-14)165(159)189-135-117-99-81-63-45-27-9/h151-180H,19-150H2,1-18H3/t151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163+,164+,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-/m1/s1
• InChIKey: RMPVMBYXMRFORE-YHIDQUJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontane
• IUPAC传统名: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6]dotetracontane
• 别名: 2,3,6-三-O-辛基-α-环糊精; 六(2,3,6-三-O-辛基)-α-环糊精; 2,3,6-Tri-O-octyl-α-cyclodextrin; Hexakis(2,3,6-tri-O-octyl)-α-cyclodextrin

登记号

• CAS号: 140395-31-9
• MDL号: MFCD00216715
• Beilstein号: 5470739
• PubChem SID: 24874516; 162252501
• PubChem CID: 10080312

理论计算性质

• 质子受体: 30
• 质子供体: 0
• LogD (pH = 5.5): 56.79039
• LogD (pH = 7.4): 56.79039
• Log P: 56.79039
• 摩尔折射率: 860.9982 cm^3
• 极化性: 347.91058 Å^3
• 极化表面积: 276.9 Å^2
• 可自由旋转的化学键: 150
• 里宾斯基五规则: false

分子性质

理化性质

• 密度: 1.14 g/mL at 20 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (TLC)
• 级别: purum
• Empirical Formula (Hill Notation): C180H348O30