Cas no 79-58-3 (Solanid-5-ene-3,12-diol,(3b,12a)-)

Solanid-5-ene-3,12-diol,(3b,12a)- structure
79-58-3 structure
Product Name:Solanid-5-ene-3,12-diol,(3b,12a)-
CAS No:79-58-3
MF:C27H43NO2
MW:413.635828256607
CID:565517
PubChem ID:253295
Update Time:2025-04-19

Solanid-5-ene-3,12-diol,(3b,12a)- Chemical and Physical Properties

Names and Identifiers

    • Solanid-5-ene-3,12-diol,(3b,12a)-
    • Rubijervin
    • BRN 0095345
    • UNII-R55TZ5WMAQ
    • WLN: T H6 F5 E5 B666 MN SUTJ A1 E1 GQ G1 K1 VQ
    • Solanid-5-ene-3,12-diol, (3-beta,12-alpha)-
    • Solanid-5-en-3beta,12alpha-diol
    • Solanid-5-ene-3beta,12alpha-diol
    • NS00094306
    • Solanid-5-ene-3, (3.beta.,12.alpha.)-
    • Rubigervine
    • NSC-76026
    • Solanid-5-en-3.beta.,12.alpha.-diol
    • Rubijervine (Rubigervine)
    • Solanid-5-ene-3-beta,12-alpha-diol
    • delta(sup 5)-3-beta,12-alpha-Dihydroxysolanidene
    • NSC 76026
    • R55TZ5WMAQ
    • CHEMBL1993702
    • NSC76026
    • Solanid-5-ene-3.beta.,12.alpha.-diol
    • Solanid-5-ene-3,12-diol, (3.beta.,12.alpha.)-
    • NCI60_041674
    • 5-21-05-00208 (Beilstein Handbook Reference)
    • DTXSID901016584
    • Q27287812
    • RUBIJERVINE [MI]
    • Rubijervine
    • 79-58-3
    • SCHEMBL674130
    • (3Beta,12alpha)-solanid-5-ene-3,12-diol
    • Inchi： 1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
    • InChI Key： AANKDJLVHZQCFG-KVHNBARJSA-N
    • SMILES： O[C@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@H]2[C@@H]2C[C@H]3[C@H]([C@H](C)[C@H]4CC[C@H](C)CN34)[C@]21C)O

Computed Properties

  • Exact Mass: 413.329379614g/mol
  • Monoisotopic Mass: 413.329379614g/mol
  • 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: 12
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.7
  • Topological Polar Surface Area: 43.7?2

Experimental Properties

  • Density: 1.0159 (rough estimate)
  • Melting Point: 240-246°
  • Boiling Point: 532.75°C (rough estimate)
  • Refractive Index: 1.6400 (estimate)
  • Specific Rotation: D25 +19.0° (ethanol)

Solanid-5-ene-3,12-diol,(3b,12a)- Security Information

  • Toxicity：LD50 i.v. in mice: 70 mg/kg

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