Cas no 3779-59-7 (Cimigenol)

Cimigenol structure
Cimigenol structure
Product Name:Cimigenol
CAS No:3779-59-7
MF:C30H48O5
MW:488.699130058289
CID:318132
PubChem ID:16020000
Update Time:2025-04-19

Cimigenol Chemical and Physical Properties

Names and Identifiers

    • 9,19-Cyclolanostane-3,15,25-triol,16,23:16,24-diepoxy-, (3b,15a,16a,23R,24S)-
    • Cimigenol
    • AGN-PC-00RJHT
    • (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-Diepoxy-9,19-cyclolanostane-3,15,25-triol
    • (1R,2R,3S,4R,7S,9S,12S,14S,17R,18R,19R,21R,22R)-22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23
    • CID 134688430
    • SN559V4Y83
    • Cimigenol [MI]
    • LMST01100005
    • (3beta,15alpha,1
    • CS-0101435
    • MS-29088
    • 9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3.beta.,15.alpha.,16.alpha.,23R,24S)-
    • (23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol
    • AKOS040760331
    • 22-(2-Hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
    • 9,19-Cyclolanostane-3,15,25-triol, 16,23:16,24-diepoxy-, (3beta,15alpha,16alpha,23R,24S)-
    • HY-N6988
    • (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
    • (23r,24s)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol
    • UNII-SN559V4Y83
    • 3779-59-7
    • CHEBI:37777
    • Q27117258
    • 16beta,23R:16alpha,24S-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol
    • (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-16,23:16,24-DIEPOXY-9,19-CYCLOLANOSTANE-3,15,25-TRIOL
    • 11-(2-Hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol
    • SCHEMBL12536213
    • DTXSID70634573
    • DA-51912
    • Inchi: 1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
    • InChI Key: CNBHUROFMYCHGI-IEUUZZHOSA-N
    • SMILES: O1[C@H]2[C@@H](C(C)(C)O)O[C@]31[C@@H]([C@]1(C)[C@@](C)([C@H]3[C@H](C)C2)CC[C@@]23C[C@]42CC[C@@H](C(C)(C)[C@@H]4CC[C@H]31)O)O

Computed Properties

  • Exact Mass: 488.35000
  • Monoisotopic Mass: 488.35017463 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 1
  • Complexity: 962
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 79.2
  • Molecular Weight: 488.7

Experimental Properties

  • Color/Form: Powder
  • Density: 1.2±0.1 g/cm3
  • Melting Point: 227.5-228.5°
  • Boiling Point: 610.6±55.0 °C at 760 mmHg
  • Flash Point: 323.1±31.5 °C
  • Refractive Index: 1.589
  • PSA: 79.15000
  • LogP: 4.65810
  • Specific Rotation: D +38° (c = 0.86 in chloroform)
  • Vapor Pressure: 0.0±4.0 mmHg at 25°C

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