Cas no 135293-24-2 ((6alpha,12beta,22S,23R)-6-chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dionato)
135293-24-2 structure
Product Name:(6alpha,12beta,22S,23R)-6-chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dionato
CAS No:135293-24-2
MF:C28H35ClO6
MW:503.026908159256
CID:1237744
PubChem ID:178258
Update Time:2025-04-20
(6alpha,12beta,22S,23R)-6-chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dionato Chemical and Physical Properties
Names and Identifiers
-
- (6alpha,12beta,22S,23R)-6-chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dionato
- Jaborochlorodiol
- (1S,2R,4S,10R,11S,13R,15S,16R,17S,20S)-4-chloro-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one
- Ergosta-2,4,24-trien-26-oic acid, 6-chloro-12,22-epoxy-12,17,23-trihydroxy-1-oxo-, gamma-lactone, (6alpha,12alpha,17alpha,22S,23R)-
- DTXSID30928945
- 6-Chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dione
- 135293-24-2
- Ergosta-2,4,24-trien-26-oic acid, 6-chloro-12,22-epoxy-12,17,23-trihydroxy-1-oxo-, gamma-lactone, (6alpha,12alpha,17alpha,22S,23R)- (9CI)
-
- Inchi： 1S/C28H35ClO6/c1-13-14(2)24(31)34-22(13)23-15(3)27(32)10-9-17-16-11-20(29)18-7-6-8-21(30)25(18,4)19(16)12-28(33,35-23)26(17,27)5/h6-8,15-17,19-20,22-23,32-33H,9-12H2,1-5H3/t15-,16+,17+,19+,20+,22-,23+,25+,26+,27+,28-/m1/s1
- InChI Key： KAXRCKJURNMODO-KKTIOXCDSA-N
- SMILES： Cl[C@@H]1C2=CC=CC([C@]2(C)[C@H]2C[C@@]3([C@]4(C)[C@@]([C@H](C)[C@@H]([C@H]5C(C)=C(C)C(=O)O5)O3)(CC[C@H]4[C@@H]2C1)O)O)=O
Computed Properties
- Exact Mass: 502.21235
- Monoisotopic Mass: 502.2122165g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 35
- Rotatable Bond Count: 1
- Complexity: 1120
- 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: 2.9
- Topological Polar Surface Area: 93.1?2
Experimental Properties
- PSA: 93.06
(6alpha,12beta,22S,23R)-6-chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dionato Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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
- Natural Products and Extracts Plant Extracts Plant based Jaborosa magellanica
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