Enemin , CAS No.3776-39-4

CAS: 3776-39-4 Cat. No.: E1328612 Formule: C₂₀H₂₆O₆ Poids moléculaire: 362.4 PubChem CID: 352542

Storage

Room temperature

Shipped In

Normal

Spécifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C

IUPAC Name

(1S,4S,6S,8R,9R,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

InChIKey

MQOJPNKACWKUGI-CDKPERABSA-N

INCHI

1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1

Isomères SMILES

CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C

PubChem CID

352542

Poids moléculaire

362.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Kaurane diterpenoids Delta valerolactones Oxanes Tetrahydrofurans Secondary alcohols Ketones Hemiacetals Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Kaurane diterpenoid - Delta valerolactone - Delta_valerolactone - Oxane - Cyclic alcohol - Tetrahydrofuran - Carboxylic acid ester - Hemiacetal - Ketone - Lactone - Secondary alcohol - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• External Descriptors: Diterpenoids (C20)

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

Propriétés chimiques et physiques

• Poids moléculaire: 362.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 362.173 Da
• Monoisotopic Mass: 362.173 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 728.000
• 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