Cas no 123597-11-5 (Olean-12-en-28-oic acid, 3,23-bis(β-D-glucopyranosyloxy)-, 3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl ester, (3β,4α)- (9CI))
123597-11-5 structure
Product Name:Olean-12-en-28-oic acid, 3,23-bis(β-D-glucopyranosyloxy)-, 3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl ester, (3β,4α)- (9CI)
CAS No:123597-11-5
MF:C53H86O23
MW:1091.23615980148
CID:2677507
PubChem ID:15625674
Update Time:2024-03-01
Olean-12-en-28-oic acid, 3,23-bis(β-D-glucopyranosyloxy)-, 3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl ester, (3β,4α)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Olean-12-en-28-oic acid, 3,23-bis(β-D-glucopyranosyloxy)-, 3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl ester, (3β,4α)- (9CI)
- Quinoside A
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- Inchi： 1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3
- InChI Key： UCOFFSFKNNIOHI-UHFFFAOYSA-N
- SMILES： O(C1C(C(C(C(CO)O1)O)O)O)C1CCC2(C)C(CCC3(C)C4(C)CCC5(C(=O)OC6C(C(C(CO6)O)OC6C(C(C(C(CO)O6)O)O)O)O)CCC(C)(C)CC5C4=CCC32)C1(C)COC1C(C(C(C(CO)O1)O)O)O
Computed Properties
- Exact Mass: 1090.55598899g/mol
- Monoisotopic Mass: 1090.55598899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 14
- Hydrogen Bond Acceptor Count: 23
- Heavy Atom Count: 76
- Rotatable Bond Count: 13
- Complexity: 2080
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 28
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.3
- Topological Polar Surface Area: 374?2
Olean-12-en-28-oic acid, 3,23-bis(β-D-glucopyranosyloxy)-, 3-O-β-D-glucopyranosyl-α-L-arabinopyranosyl ester, (3β,4α)- (9CI) Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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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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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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