(3beta,22alpha,25R)-Spirosol-5-en-3-ol | CAS No. 126-17-0

(3beta,22alpha,25R)-Spirosol-5-en-3-ol

Basic Information

CAS Number

126-17-0

Molecular Formula

C27H43NO2

Molecular Weight

399.66 g/mol

AD

Basic Physical Properties

Physical State

Powder

Melting Point

200-202°

Boiling Point

537.9℃/760mmHg

Solubility

DMSO: soluble0.5mg/mL, clear (warmed)

Refractive Index

1.6400 (estimate)

Specific Rotation

D25 -98° (c = 0.14 in methanol); D -113° (CHCl3)

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

InChI

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-/m1/s1

InChIKey

KWVISVAMQJWJSZ-VKROHFNGSA-N

LogP

6.396000000000008

pKa

pKb 6.30(at 25℃)

Topological Polar Surface Area

21.259999999999998 Ų

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

749

Safety Information

View Safety Information

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Storage Conditions

2-8℃

Synonyms & References

English

  • SCHEMBL456185
  • CHEMBL518252
  • Purapuridine
  • NSC 178260
  • Spirosol-5-en-3-ol, (3.beta.,22.alpha.,25R)-
  • NSC 179187
  • solasodine
  • Solasodin
  • SOLASODINE [MI]
  • SOLASODINE [WHO-DD]
  • DTXSID101030558
  • AKOS015969707
  • NCGC00179461-01
  • (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-OL
  • 126-17-0
  • Solancarpidine
  • NSC178260
  • BRN 0094578
  • (25R)-22alpha-spirosol-5-en-3beta-ol
  • (4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol
  • Q740439
  • NS00041398
  • SR-01000814832-4
  • L40Y453Y96
  • HMS2862C06
  • Spirosol-5-en-3-ol, (3beta,22alpha,25R)-
  • HSDB 3538
  • (-)-Solasodine
  • MLS001164064
  • NSC-179187
  • 4-27-00-02000 (Beilstein Handbook Reference)

MDL Number

MFCD00037844

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