Spiraline

Base Information

• Chemical Name: Spiraline
• CAS No.: 77156-25-3
• Molecular Formula: C22H33 N O9
• Molecular Weight: 455.5
• UNII: E19XR233QA
• DSSTox Substance ID: DTXSID80227915
• Nikkaji Number: J407.514E
• Wikidata: Q27276743
• Mol file: 77156-25-3.mol

Synonyms:Spiraline;77156-25-3;UNII-E19XR233QA;E19XR233QA;7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-7-methyl-3,8-bis(1-methylethyl)-, (16aR,16bR)-;(1R,4R,5R,8R,9S,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione;C22H33NO9;DTXSID80227915;C22-H33-N-O9;AKOS040734376;Q27276743;7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-TRIONE, 3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,4,8-TRIHYDROXY-7-METHYL-3,8-BIS(1-METHYLETHYL)-, (16AR,16BR)-

Chemical Property of Spiraline

Chemical Property:

• Vapor Pressure: 9.48E-17mmHg at 25°C
• Boiling Point: 597.2°C at 760 mmHg
• Flash Point: 314.9°C
• PSA: 142.83000
• Density: 1.34g/cm³
• LogP: -0.52600
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 455.21553163
• Heavy Atom Count: 32
• Complexity: 809

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C(C(=O)O1)O)(C(C)C)O)(C(C)C)O
• Isomeric SMILES: C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O