Cas no 79808-88-1 ((1beta,2alpha,6beta,14S,15beta,20xi)-1,9,15-trihydroxyhetisan-2-yl benzoate)
79808-88-1 structure
Product Name:(1beta,2alpha,6beta,14S,15beta,20xi)-1,9,15-trihydroxyhetisan-2-yl benzoate
CAS No:79808-88-1
MF:C27H31NO5
MW:449.538748025894
CID:1798727
PubChem ID:3061836
Update Time:2025-04-21
(1beta,2alpha,6beta,14S,15beta,20xi)-1,9,15-trihydroxyhetisan-2-yl benzoate Chemical and Physical Properties
Names and Identifiers
-
- (1beta,2alpha,6beta,14S,15beta,20xi)-1,9,15-trihydroxyhetisan-2-yl benzoate
- Hetisan-1,2,9,15-tetrol, 2-benzoate, (1-beta,2-alpha,15-beta)-
- Hypognavine
- 79808-88-1
- 1,9,15-Trihydroxyhetisan-2-yl benzoate
- DTXSID101000755
-
- Inchi： 1S/C27H31NO5/c1-13-15-8-16-20-27-19-17(10-25(16,21(13)29)26(27,32)9-15)28(20)12-24(19,2)11-18(22(27)30)33-23(31)14-6-4-3-5-7-14/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17+,18-,19?,20?,21+,22+,24-,25?,26-,27?/m0/s1
- InChI Key： BYXPUNYKMOQXSI-GLQKWHQVSA-N
- SMILES： O[C@@]12C[C@H]3C(=C)[C@H](C41C[C@@H]1C5[C@@]6(C)C[C@@H]([C@H](C25C([C@H]4C3)N1C6)O)OC(C1C=CC=CC=1)=O)O
Computed Properties
- Exact Mass: 449.22022309g/mol
- Monoisotopic Mass: 449.22022309g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 33
- Rotatable Bond Count: 3
- Complexity: 978
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 90.2?2
(1beta,2alpha,6beta,14S,15beta,20xi)-1,9,15-trihydroxyhetisan-2-yl benzoate Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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