Terpendole I , CAS No.167612-17-1

CAS: 167612-17-1 Cat. No.: T929537 PubChem CID: 10026941

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3C4(C1(CCC5C2(C6=C(C5)C7=CC=CC=C7N6)C)O)C(O4)C(C(O3)C(C)(C)O)O
• IUPAC Name: (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
• InChIKey: AKOANWZRKXOJTC-ZWNZASDISA-N
• INCHI: 1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O
• PubChem CID: 10026941

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: 3-alkylindoles Naphthalenes 1,4-dioxepanes Monosaccharides Oxanes Pyrans Pyrroles Tertiary alcohols Heteroaromatic compounds Cyclic alcohols and derivatives Secondary alcohols Epoxides Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - 3-alkylindole - Naphthalene - Indole - Indole or derivatives - 1,4-dioxepane - Dioxepane - Monosaccharide - Benzenoid - Pyran - Oxane - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Pyrrole - Secondary alcohol - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 453.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 453.252 Da
• Monoisotopic Mass: 453.252 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 865.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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