Cas no 39262-28-7 ((5alpha,6alpha,7alpha,8xi,9xi,14xi)-5-hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione)
39262-28-7 structure
Product Name:(5alpha,6alpha,7alpha,8xi,9xi,14xi)-5-hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione
CAS No:39262-28-7
MF:C28H36O6
MW:468.581849098206
CID:1502953
PubChem ID:91809632
Update Time:2025-04-21
(5alpha,6alpha,7alpha,8xi,9xi,14xi)-5-hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione Chemical and Physical Properties
Names and Identifiers
-
- (5alpha,6alpha,7alpha,8xi,9xi,14xi)-5-hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione
- (22R)-6α,7α-Epoxy-5,22-dihydroxy-1,12-dioxo-5α-ergosta-2,24-dien-26-oic acid δ-lactone
- Withanicandrin
- Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
- 39262-28-7
-
- Inchi： 1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19-,22-,23-,24-,26+,27-,28-/m0/s1
- InChI Key： UEXBVTCXVKSQTD-DBRLRIMGSA-N
- SMILES： O1[C@@H]2[C@]3(CC=CC([C@]3(C)[C@H]3CC([C@]4(C)[C@@H]([C@H](C)[C@@H]5CC(C)=C(C)C(=O)O5)CC[C@H]4[C@@H]3[C@H]12)=O)=O)O
Computed Properties
- Exact Mass: 468.25118886g/mol
- Monoisotopic Mass: 468.25118886g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 34
- Rotatable Bond Count: 2
- Complexity: 1060
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 93.2?2
(5alpha,6alpha,7alpha,8xi,9xi,14xi)-5-hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione Related Literature
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Withanolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Withanolides and derivatives
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