Cimigenol - ≥98% , CAS No.3779-59-7

CAS: 3779-59-7 Cat. No.: C1312617 PubChem CID: 16020000

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
• IUPAC Name: (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
• InChIKey: CNBHUROFMYCHGI-IEUUZZHOSA-N
• INCHI: 1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
• Isomeric SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
• Alternate CAS: 3779-59-7
• PubChem CID: 16020000
• MeSH Entry Terms: (23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol;Cimigenol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Cycloartanols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cycloartanols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloartanols and derivatives
• Alternative Parents: Triterpenoids 3-beta-hydroxysteroids Oxepanes Ketals Oxanes Tertiary alcohols 1,3-dioxolanes Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - 3-hydroxysteroid - 3-beta-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - Ketal - Oxepane - Oxane - Meta-dioxolane - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
• External Descriptors: Cycloartanols and derivatives

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

Chemical and Physical Properties

• Molecular Weight: 488.700 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 488.35 Da
• Monoisotopic Mass: 488.35 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 962.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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