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Lucidenic acid B - 98%, high purity , CAS No.95311-95-8
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Triterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Triterpenoids
Alternative Parents
Dihydroxy bile acids, alcohols and derivatives 7-alpha-hydroxysteroids 3-oxo-5-alpha-steroids 14-alpha-methylsteroids 12-beta-hydroxysteroids 11-oxosteroids Cyclohexenones Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Triterpenoid - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 3-oxosteroid - 12-hydroxysteroid - Hydroxysteroid - 11-oxosteroid - 15-oxosteroid - Oxosteroid - 14-alpha-methylsteroid - 7-alpha-hydroxysteroid - 7-hydroxysteroid - 12-beta-hydroxysteroid - 3-oxo-5-alpha-steroid - Steroid - Cyclohexenone - Ketone - Secondary alcohol - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic oxide - Alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(4R)-4-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
INCHI
InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)/t13-,14-,15+,16+,23-,25+,26+,27+/m1/s1
InChIKey
GYRDSOABOBCYST-HFAARYGVSA-N
Smiles
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C
Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C
Alternate CAS
95311-95-8
PubChem CID
102410351
MeSH Entry Terms
lucidenic acid B
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
474.600 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
4
Exact Mass
474.262 Da
Monoisotopic Mass
474.262 Da
Topological Polar Surface Area
129.000 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
1010.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
8
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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