Cas no 62741-96-2 (neocapsanthin B')
neocapsanthin B' structure
Product Name:neocapsanthin B'
CAS No:62741-96-2
MF:C40H56O3
MW:584.870852470398
CID:2027517
PubChem ID:23258404
Update Time:2025-04-21
neocapsanthin B' Chemical and Physical Properties
Names and Identifiers
-
- neocapsanthin B'
- 62741-96-2
- (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
- (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-19-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-((1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
- 9-cis-Capsanthin
-
- Inchi： 1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t34-,35+,40+/m1/s1
- InChI Key： VYIRVAXUEZSDNC-CYGCORCPSA-N
- SMILES： O[C@@H]1C[C@](C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)O)/C)/C)=O)(C)C(C)(C)C1
Computed Properties
- Exact Mass: 584.42294564Da
- Monoisotopic Mass: 584.42294564Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 43
- Rotatable Bond Count: 11
- Complexity: 1310
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 9
- Undefined Bond Stereocenter Count: 0
- XLogP3: 10.6
- Topological Polar Surface Area: 57.5?2
neocapsanthin B' Related Literature
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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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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