Cas no 84161-89-7 ((2beta,3beta,5xi,16alpha,18alpha)-2,3,16-trihydroxyolean-12-ene-23,28-dioic acid)
84161-89-7 structure
Product Name:(2beta,3beta,5xi,16alpha,18alpha)-2,3,16-trihydroxyolean-12-ene-23,28-dioic acid
CAS No:84161-89-7
MF:C30H46O7
MW:518.682050228119
CID:1821339
PubChem ID:158610
Update Time:2025-04-21
(2beta,3beta,5xi,16alpha,18alpha)-2,3,16-trihydroxyolean-12-ene-23,28-dioic acid Chemical and Physical Properties
Names and Identifiers
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- (2beta,3beta,5xi,16alpha,18alpha)-2,3,16-trihydroxyolean-12-ene-23,28-dioic acid
- Olean-12-ene-23,28-dioic acid, 2,3,16-trihydroxy-, (2beta,3beta,4alpha,16alpha)-
- 84161-89-7
- DTXSID401004425
- 2,3,16-Trihydroxyolean-12-ene-23,28-dioato
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- Inchi： 1S/C30H46O7/c1-25(2)11-12-30(24(36)37)17(13-25)16-7-8-19-26(3)14-18(31)22(33)29(6,23(34)35)20(26)9-10-27(19,4)28(16,5)15-21(30)32/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)
- InChI Key： PLERLWUIYWAWRU-UHFFFAOYSA-N
- SMILES： CC1(CC2C(C(=O)O)(C(CC3(C4(C(C5(C(CC4)C(C(=O)O)(C)C(O)C(O)C5)C)CC=C32)C)C)O)CC1)C
Computed Properties
- Exact Mass: 518.32435380g/mol
- Monoisotopic Mass: 518.32435380g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 37
- Rotatable Bond Count: 2
- Complexity: 1050
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.2
- Topological Polar Surface Area: 135?2
(2beta,3beta,5xi,16alpha,18alpha)-2,3,16-trihydroxyolean-12-ene-23,28-dioic acid Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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