Cas no 171422-81-4 (3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside])
![3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside] structure](https://ossimg.kuujia.com/scimg/171500/171422-81-4x500.png)
171422-81-4 structure
Product Name:3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside]
CAS No:171422-81-4
MF:C42H66O13
MW:778.965654850006
CID:6718288
Update Time:2024-03-03
3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside] Chemical and Physical Properties
Names and Identifiers
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- 3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside]
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- Inchi： 1S/C42H66O13/c1-22(2)23(3)17-33(44)54-32-21-31-38(7)13-12-28(18-27(38)11-14-41(31,47)42(48)16-15-40(46,26(6)43)39(32,42)8)53-34-20-30(50-10)37(25(5)52-34)55-35-19-29(49-9)36(45)24(4)51-35/h11,17,22,24-25,28-32,34-37,45-48H,12-16,18-21H2,1-10H3
- InChI Key： YAZIZBXVEIURLI-UHFFFAOYSA-N
- SMILES： COC1C(O)C(C)OC(OC2C(OC)CC(OC3CC4C(C5C(CC=4)(O)C4(C(C(C(=O)C)(CC4)O)(C)C(OC(C=C(C(C)C)C)=O)C5)O)(C)CC3)OC2C)C1
3,8,12,14,17-Pentahydroxypregn-5-en-20-one; (3β,12β,14β,17βOH)-form, 12-O-(3,4-Dimethyl-2E-pentenoyl), 3-O-[β-D-cymaropyranosyl-(1→4)-β-D-cymaropyranoside] Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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