Cas no 81131-72-8 (3beta-hydroxy ML-236B methylester)
81131-72-8 structure
Product Name:3beta-hydroxy ML-236B methylester
CAS No:81131-72-8
MF:C24H38O7
MW:438.55432844162
CID:2046764
PubChem ID:22871873
Update Time:2024-03-04
3beta-hydroxy ML-236B methylester Chemical and Physical Properties
Names and Identifiers
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- 3beta-hydroxy ML-236B methylester
- 1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-, methyl ester, [1S-[1α(βS*,δS*),2α,6α,8β(R*),8aα]]- (9CI)
- Methyl (βR,δR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1-naphthaleneheptanoate (ACI)
-
- Inchi： 1S/C24H38O7/c1-5-14(2)24(29)31-21-12-18(26)10-16-7-6-15(3)20(23(16)21)9-8-17(25)11-19(27)13-22(28)30-4/h6-7,10,14-15,17-21,23,25-27H,5,8-9,11-13H2,1-4H3/t14-,15-,17+,18+,19+,20-,21-,23-/m0/s1
- InChI Key： RWPDTNZREPBAOE-SJINMKGWSA-N
- SMILES： C([C@H]1[C@@H](C)C=CC2[C@@H]1[C@H](C[C@@H](C=2)O)OC(=O)[C@@H](C)CC)C[C@@H](O)C[C@@H](O)CC(=O)OC
Computed Properties
- Exact Mass: 438.26175355g/mol
- Monoisotopic Mass: 438.26175355g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 31
- Rotatable Bond Count: 12
- Complexity: 671
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 113?2
3beta-hydroxy ML-236B methylester Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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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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