Scutebata C - ≥95% , CAS No.1207181-59-6

CAS: 1207181-59-6 Cat. No.: S1242465 PubChem CID: 46183386

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CCCC2C1(C(C(C(C2(C)C(CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)O)OC(=O)C4=CN=CC=C4)C
• IUPAC Name: [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
• InChIKey: ZZDJHMJHKZYAFI-MDLIPRPFSA-N
• INCHI: 1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19-,20-,22-,23-,26-,27-,28-/m0/s1
• Isomeric SMILES: CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)O)OC(=O)C4=CN=CC=C4)C
• Alternate CAS: 1207181-59-6
• PubChem CID: 46183386

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Colensane and clerodane diterpenoids Tricarboxylic acids and derivatives Pyridinecarboxylic acids Butenolides Cyclitols and derivatives Tertiary alcohols Heteroaromatic compounds Enoate esters Secondary alcohols 1,2-diols Lactones Oxacyclic compounds Azacyclic compounds Enols Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tricarboxylic acid or derivatives - Cyclitol or derivatives - 2-furanone - Pyridine - Cyclic alcohol - Dihydrofuran - Heteroaromatic compound - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Lactone - Carboxylic acid ester - 1,2-diol - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Enol - Carbonyl group - Alcohol - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic 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: 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

Chemical and Physical Properties

• Molecular Weight: 529.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 529.231 Da
• Monoisotopic Mass: 529.231 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1207181-59-6. InChIKey ZZDJHMJHKZYAFI-MDLIPRPFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.