Arnidiol , CAS No.6750-30-7

CAS: 6750-30-7 Cat. No.: A1317775 PubChem CID: 10478550

Storage

Room temperature

Shipped In

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Spécifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C

IUPAC Name

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

InChIKey

IOPDFSGGBHSXSV-IMLFCHQCSA-N

INCHI

1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1

Isomères SMILES

C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C

CAS alternatif

6750-30-7

PubChem CID

10478550

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: 12-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 12-alpha-hydroxysteroid - Hydroxysteroid - 12-hydroxysteroid - Steroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Poids moléculaire: 442.700 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 442.381 Da
• Monoisotopic Mass: 442.381 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 801.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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