Cas no 21435-01-8 ((5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid)
21435-01-8 structure
Product Name:(5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid
CAS No:21435-01-8
MF:C20H30O3
MW:318.450406551361
CID:1408372
PubChem ID:443467
Update Time:2024-02-29
(5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid Chemical and Physical Properties
Names and Identifiers
-
- (5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid
- 7β-Hydroxykaurenoic acid
- 7β-Hydroxykaur-16-en-18-oic acid
- Didymooblongin
- DTXSID20332097
- 21435-01-8
- Q27089432
- (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
- CHEBI:15419
- (4R,4aS,6S,6aR,9R,11aS,11bS)-6-hydroxy-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
- ent-7alpha-Hydroxykaur-16-en-19-oic acid
- (-)-Kaur-16-en-7beta-ol-19-oic acid
- ent-7alpha-hydroxykaurenoic acid
- Ent-7-alpha-hydroxykaur-16-en-19-oic acid
- ent-7beta-Hydroxykaurenoic acid
-
- Inchi： 1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1
- InChI Key： KMLXVEXJZSTMBV-YDIYEOSVSA-N
- SMILES： O([H])[C@@]1([H])C([H])([H])[C@]2([H])[C@@](C(=O)O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[C@]21C3([H])[H]
Computed Properties
- Exact Mass: 318.219
- Monoisotopic Mass: 318.219
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 23
- Rotatable Bond Count: 1
- Complexity: 569
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.9
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- Density: 1.16
- Boiling Point: 467.4°C at 760 mmHg
- Flash Point: 250.6°C
- Refractive Index: 1.566
(5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid Related Literature
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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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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