Cas no 59236-84-9 ((6beta,14S)-grayanotoxane-5,6,10,14,16-pentol)
59236-84-9 structure
Product Name:(6beta,14S)-grayanotoxane-5,6,10,14,16-pentol
CAS No:59236-84-9
MF:C20H34O5
MW:354.48096704483
CID:1617088
PubChem ID:3042239
Update Time:2025-04-21
(6beta,14S)-grayanotoxane-5,6,10,14,16-pentol Chemical and Physical Properties
Names and Identifiers
-
- (6beta,14S)-grayanotoxane-5,6,10,14,16-pentol
- 59236-84-9
- Grayanotoxane-5,6,10,14,16-pentol
- DTXSID90974665
- 3-Deoxygrayanotoxin III
- Grayanotoxane-5,6,10,14,16-pentol, (6-beta,14-R)-
- (6-beta,14-R)Grayanotoxane-5,6,10,14,16-pentol
-
- Inchi： 1S/C20H34O5/c1-16(2)8-7-13-18(4,24)12-6-5-11-15(22)19(12,10-17(11,3)23)9-14(21)20(13,16)25/h11-15,21-25H,5-10H2,1-4H3/t11?,12-,13-,14+,15-,17+,18+,19?,20-/m0/s1
- InChI Key： XQUCGIPDHAQMMV-LARXQSJUSA-N
- SMILES： O[C@@]1(C)[C@@H]2CCC(C)(C)[C@]2([C@@H](CC23C[C@](C)(C(CC[C@H]21)[C@@H]3O)O)O)O
Computed Properties
- Exact Mass: 354.240624
- Monoisotopic Mass: 354.240624
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 25
- Rotatable Bond Count: 0
- Complexity: 593
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.2
- Topological Polar Surface Area: 101
Experimental Properties
- Density: 1.29
- Boiling Point: 511.9°C at 760 mmHg
- Flash Point: 231.1°C
- Refractive Index: 1.601
(6beta,14S)-grayanotoxane-5,6,10,14,16-pentol Related Literature
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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