Cas no 26121-81-3 ((3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid)
26121-81-3 structure
Product Name:(3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS No:26121-81-3
MF:C30H48O6
MW:504.698530197144
CID:255489
Update Time:2024-02-29
(3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- Olean-12-en-28-oicacid, 2,3,16,21-tetrahydroxy-, (2b,3b,16b,21b)-
- 2β,3β,16β,21β-Tetrahydroxyolean-12-en-28-oic acid
- Olean-12-en-28-oicacid, 2b,3b,16b,21b-tetrahydroxy- (8CI)
- Platycogenic acid C
- (3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1
- (3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
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- Inchi： 1S/C30H48O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(31)23(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-22(33)30(17,24(35)36)15-21(25)32/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20+,21-,22-,23-,27-,28+,29+,30+/m0/s1
- InChI Key： XTDAUCLSJYHNGJ-NOXBZZFNSA-N
- SMILES： O[C@@H]1[C@@]2(C(=O)O)C[C@@H](C(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C1)O)O)O
Computed Properties
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 36
- Rotatable Bond Count: 1
- Complexity: 986
- Topological Polar Surface Area: 118
(3S,4Ar,5S,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Related Literature
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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