Eseridine , CAS No.25573-43-7

CAS: 25573-43-7 Cat. No.: E1318490 EC 번호: 247-111-2 PubChem CID: 65719

Storage

Room temperature

Shipped In

Normal

사양

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

CC12CCN(OC1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

IUPAC Name

[(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate

InChIKey

CNBHDDBNEKKMJH-ZFWWWQNUSA-N

INCHI

1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1

이성체 SMILES

C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

대체 CAS

25573-43-7

PubChem CID

65719

NSC 번호

340071

MeSH 용어

geneserine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Dialkylarylamines Benzenoids 1,2-oxazinanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds N-organohydroxylamines Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Dialkylarylamine - 1,2-oxazinane - Oxazinane - Benzenoid - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - N-organohydroxylamine - Azacycle - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Imine - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• External Descriptors: Pyrroloindole alkaloids

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

화학 및 물리적 특성

• 분자량: 291.350 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 291.158 Da
• Monoisotopic Mass: 291.158 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 419.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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