Cas no 29038-42-4 (3β,21β,22α-Trihydroxyolean-12-en-28-oic acid)
29038-42-4 structure
Product Name:3β,21β,22α-Trihydroxyolean-12-en-28-oic acid
CAS No:29038-42-4
MF:C30H48O5
MW:488.699130058289
CID:257678
Update Time:2024-02-29
3β,21β,22α-Trihydroxyolean-12-en-28-oic acid Chemical and Physical Properties
Names and Identifiers
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- Olean-12-en-28-oicacid, 3,21,22-trihydroxy-, (3b,21b,22a)- (9CI)
- 3β,21β,22α-Trihydroxyolean-12-en-28-oic acid
- Acerogenic acid
- Olean-12-en-28-oicacid, 3b,21b,22a-trihydroxy- (8CI)
- CID 101967128
- Olean-12-en-28-oic acid, 3,21,22-trihydroxy-, (3β,21β,22α)- (9CI)
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- Inchi： 1S/C30H48O5/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18,24(34)35)23(33)22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23-,27-,28+,29+,30-/m0/s1
- InChI Key： VAOQHSXZCXPYTR-ACAAASAHSA-N
- SMILES： O[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C(=O)O)[C@H]([C@@H](C(C)(C)C[C@H]4C3=CC[C@@H]12)O)O
Computed Properties
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 35
- Rotatable Bond Count: 1
- Complexity: 952
- Topological Polar Surface Area: 98
Experimental Properties
- Density: 1.19±0.1 g/cm3(Predicted)
- Melting Point: 308-310 °C
- Boiling Point: 601.4±55.0 °C(Predicted)
- pka: 4.24±0.70(Predicted)
3β,21β,22α-Trihydroxyolean-12-en-28-oic acid Related Literature
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Ying Li,Weirong Yao,Yunfei Xie,Renjun Pei RSC Adv., 2015,5, 98724-98729
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Tong Xu,Dongwei Ma,Chengbo Li,Qian Liu,Siyu Lu,Abdullah M. Asiri,Chun Yang,Xuping Sun Chem. Commun., 2020,56, 3673-3676
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