Cas no 500721-40-4 (1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside])
![1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside] structure](https://ossimg.kuujia.com/scimg/501000/500721-40-4x500.png)
500721-40-4 structure
Product Name:1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside]
CAS No:500721-40-4
MF:C52H82O25
MW:1107.1924996376
CID:6743250
Update Time:2024-03-03
1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside] Chemical and Physical Properties
Names and Identifiers
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- Withanoside IX
- 1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside]
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- Inchi： 1S/C52H82O25/c1-19-11-28(73-46(68)24(19)16-69-47-44(66)40(62)36(58)31(76-47)17-70-48-42(64)38(60)34(56)29(14-53)74-48)20(2)25-7-8-26-23-6-5-21-12-22(13-33(55)52(21,4)27(23)9-10-51(25,26)3)72-50-45(67)41(63)37(59)32(77-50)18-71-49-43(65)39(61)35(57)30(15-54)75-49/h5,20,22-23,25-45,47-50,53-67H,6-18H2,1-4H3
- InChI Key： DVJQPYOIOUMEJB-UHFFFAOYSA-N
- SMILES： CC(C1OC(=O)C(COC2C(O)C(O)C(O)C(COC3C(O)C(O)C(O)C(CO)O3)O2)=C(C)C1)C1C2(C(C3C(CC2)C2(C(CC(OC4C(O)C(O)C(O)C(COC5C(O)C(O)C(O)C(CO)O5)O4)CC2O)=CC3)C)CC1)C
Computed Properties
- Hydrogen Bond Donor Count: 15
- Hydrogen Bond Acceptor Count: 25
- Heavy Atom Count: 77
- XLogP3: -0.986999999999998
1,3,27-Trihydroxywitha-5,24-dienolide; (1α,3β,22R)-form, 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside], 27-O-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside] Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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