Lucidenic acid B - ≥98% , CAS No.95311-95-8

CAS: 95311-95-8 Cat. No.: L664434 PubChem CID: 102410351

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C

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

InChIKey

GYRDSOABOBCYST-HFAARYGVSA-N

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

Isomeri 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

CAS alternativo

95311-95-8

PubChem CID

102410351

Termini MeSH

lucidenic acid B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 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