Cas no 76215-40-2 (Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI))
![Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI) structure](https://ossimg.kuujia.com/scimg/76500/76215-40-2x500.png)
76215-40-2 structure
Product Name:Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI)
CAS No:76215-40-2
MF:C35H46O12
MW:658.732552051544
CID:574458
PubChem ID:6440304
Update Time:2025-04-19
Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI)
- 3-(3,4-Dimethyl-2-pentenoyl)bruceantin
- 76215-40-2
- Picras-3-en-21-oic acid, 3,15-bis((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-, methyl ester, (3(E),11beta,12alpha,15beta(E))-
-
- Inchi： 1S/C35H46O12/c1-15(2)17(5)10-23(37)46-26-19(7)20-12-22-34-14-44-35(32(42)43-9,30(40)25(39)28(34)33(20,8)13-21(26)36)29(34)27(31(41)45-22)47-24(38)11-18(6)16(3)4/h10-11,15-16,20,22,25,27-30,39-40H,12-14H2,1-9H3/b17-10+,18-11+/t20-,22+,25+,27+,28+,29+,30-,33-,34?,35+/m0/s1
- InChI Key： LXEYSQZFCYDOPU-RMQNFBSTSA-N
- SMILES： O1CC23[C@H]4C[C@H]5C(C)=C(C(C[C@]5(C)[C@H]2[C@H]([C@@H]([C@@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(/C=C(\C)/C(C)C)=O)O)O)=O)OC(/C=C(\C)/C(C)C)=O
Computed Properties
- Exact Mass: 658.29892690g/mol
- Monoisotopic Mass: 658.29892690g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 47
- Rotatable Bond Count: 10
- Complexity: 1490
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4
- Topological Polar Surface Area: 172?2
Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI) Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
76215-40-2 (Picras-3-en-21-oicacid,3,15-bis[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-11,12-dihydroxy-2,16-dioxo-,methyl ester, [3(E),11b,12a,15b(E)]- (9CI)) Related Products
- 25514-30-1(Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)-)
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