Cas no 546-40-7 (Spirosol-5-en-3-ol, (3b,22b,25S)-)

Spirosol-5-en-3-ol, (3b,22b,25S)- structure
546-40-7 structure
Product Name:Spirosol-5-en-3-ol, (3b,22b,25S)-
CAS No:546-40-7
MF:C27H43NO2
MW:413.635828256607
CID:381077
PubChem ID:91871142
Update Time:2025-04-19

Spirosol-5-en-3-ol, (3b,22b,25S)- Chemical and Physical Properties

Names and Identifiers

    • Spirosol-5-en-3-ol, (3b,22b,25S)-
    • Dehydrotomatidine
    • Tomatidenol
    • G2T23B7YZV
    • 546-40-7
    • (1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
    • NS00094327
    • Spirosol-5-en-3-ol, (3beta,22beta,25S)-
    • UNII-G2T23B7YZV
    • Soladulcamaridine
    • SOLA-DULCAMARIDINE
    • (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-TETRAMETHYLSPIRO(5-OXAPENTACYCLO(10.8.0.02,9.04,8.013,18)ICOS-18-ENE-6,2'-PIPERIDINE)-16-OL
    • (-)-TOMATIDENOL
    • (3.BETA.,22.BETA.,25S)-SPIROSOL-5-EN-3-OL
    • (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol
    • TOMATID-5-EN-3.BETA.-OL
    • SPIROSOL-5-EN-3-OL, (3.BETA.,22.BETA.,25S)-
    • tomatid-5-enol
    • .DELTA.5-TOMATIDEN-3.BETA.-OL
    • Inchi： 1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
    • InChI Key： KWVISVAMQJWJSZ-INULWVDGSA-N
    • SMILES： O1[C@@]2(CC[C@H](C)CN2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O

Computed Properties

  • Exact Mass: 413.32938
  • Monoisotopic Mass: 413.32938
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 0
  • Complexity: 749
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 41.5
  • XLogP3: 5.4

Experimental Properties

  • Density: 1.12
  • Boiling Point: 537.9°C at 760 mmHg
  • Flash Point: 279.1°C
  • Refractive Index: 1.572

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