Cas no 144379-42-0 (Celangulin III)
Celangulin III structure
Product Name:Celangulin III
CAS No:144379-42-0
MF:C34H44O14
MW:676.704771995544
CID:146422
PubChem ID:44151458
Update Time:2025-04-19
Celangulin III Chemical and Physical Properties
Names and Identifiers
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- Propanoic acid,2-methyl-,[(3R,4R,5R,5aS,6R,7S,9S,9aS,10R)-4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methylester
- Celangulin III
- 5aH-3,9a-Methano-1-benzoxepin, propanoic acid deriv.
- Propanoicacid, 2-methyl-,[4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methylester, [3R-(3a,4a,5b,5aa,6a,7a,9b,9aa,10R*)]-
- 4,6,7,10-Tetrakis(acetyloxy)-9-hydroxy-2,2,9-trimethyl-5a-{[(2-methylpropanoyl)oxy]methyl}octahydro-2H-3,9a-methano-1-benzoxepin-5-yl benzoate
- Propanoic acid, 2-methyl-, ((3R,4R,5R,5aS,6R,7S,9S,9aS,10R)-4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl)methyl ester
- Propanoic acid, 2-methyl-, (4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl)methyl ester, (3R-(3alpha,4alpha,5beta,5aalpha,6 alpha,7alpha,9beta,9aalpha,10R*))-
- DTXSID30932300
- 144379-42-0
- Propanoic acid, 2-methyl-, [(3R,4R,5R,5aS,6R,7S,9S,9aS,10R)-4,6,7,10-tetrakis(acetyloxy)-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester
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- Inchi： 1S/C34H44O14/c1-17(2)29(39)42-16-33-26(45-20(5)37)23(43-18(3)35)15-32(9,41)34(33)27(46-21(6)38)24(31(7,8)48-34)25(44-19(4)36)28(33)47-30(40)22-13-11-10-12-14-22/h10-14,17,23-28,41H,15-16H2,1-9H3/t23-,24+,25+,26-,27+,28-,32-,33?,34-/m0/s1
- InChI Key： ARLOYSQKSCYUOB-CZEMSBAUSA-N
- SMILES： O1C(C)(C)[C@@H]2[C@H]([C@@H](C3(COC(C(C)C)=O)[C@H]([C@H](C[C@@](C)([C@]13[C@@H]2OC(C)=O)O)OC(C)=O)OC(C)=O)OC(C1C=CC=CC=1)=O)OC(C)=O
Computed Properties
- Exact Mass: 676.273
- Monoisotopic Mass: 676.273
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 14
- Heavy Atom Count: 48
- Rotatable Bond Count: 15
- Complexity: 1300
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 187
Celangulin III Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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