Cas no 54781-74-7 ((3beta,14S)-3,5,10,14,16-pentahydroxygrayanotoxan-6-one)
54781-74-7 structure
Product Name:(3beta,14S)-3,5,10,14,16-pentahydroxygrayanotoxan-6-one
CAS No:54781-74-7
MF:C20H32O6
MW:368.464487075806
CID:1590925
PubChem ID:3042887
Update Time:2025-04-21
(3beta,14S)-3,5,10,14,16-pentahydroxygrayanotoxan-6-one Chemical and Physical Properties
Names and Identifiers
-
- (3beta,14S)-3,5,10,14,16-pentahydroxygrayanotoxan-6-one
- (3-beta,14R)-3,5,10,14,16-Pentahydroxygrayanotoxan-6-one
- 6-Ketograyanotoxin III
- 3,5,10,14,16-Pentahydroxygrayanotoxan-6-one
- 54781-74-7
- DTXSID30970106
- Grayanotoxan-6-one, 3,5,10,14,16-pentahydroxy-, (3-beta,14R)-
- 6-Dehydrograyanotoxin III
-
- Inchi： 1S/C20H32O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-13,15,21,23-26H,5-9H2,1-4H3/t10?,11-,12-,13-,15-,17+,18+,19?,20-/m0/s1
- InChI Key： JNCWOJJBQVWMJO-HYIDEHJMSA-N
- SMILES： O[C@H]1C2CC[C@H]3[C@](C)([C@@H]4C[C@@H](C(C)(C)[C@]4(C(CC31C[C@@]2(C)O)=O)O)O)O
Computed Properties
- Exact Mass: 368.21988874g/mol
- Monoisotopic Mass: 368.21988874g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 26
- Rotatable Bond Count: 0
- Complexity: 663
- 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: -0.3
- Topological Polar Surface Area: 118?2
(3beta,14S)-3,5,10,14,16-pentahydroxygrayanotoxan-6-one Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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