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Substance Name: Sabadine
RN: 124-80-1
UNII: 4374U9IX99
InChIKey: IJZIXCZIZHENJV-ONCBQHFTSA-N

Molecular Formula

  • C29-H47-N-O8

Molecular Weight

  • 537.689
 
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Names and Synonyms

Name of Substance

  • Sabadine

Synonyms

  • EINECS 204-714-5
  • UNII-4374U9IX99

Systematic Names

  • Cevane-3,4,12,14,16,17,20-heptol, 3-acetate, (3beta,4alpha,16-beta)-
  • Sabadine

Registry Numbers

CAS Registry Number

  • 124-80-1

FDA UNII

  • 4374U9IX99

System Generated Number

  • 0000124801

Structure Descriptors

InChI

1S/C29H47NO8/c1-15-5-8-22-26(4,34)29(37)21(14-30(22)13-15)28(36)11-19-17(27(28,35)12-23(29)32)6-7-18-24(33)20(38-16(2)31)9-10-25(18,19)3/h15,17-24,32-37H,5-14H2,1-4H3/t15-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1

InChIKey

IJZIXCZIZHENJV-ONCBQHFTSA-N

Smiles

C1[C@@]2([C@@]([C@H]3[C@@](O)([C@@](O)(C)[C@H]4[N@@](C3)C[C@@H](C)CC4)[C@H]1O)(O)C[C@@H]1[C@@]3([C@@H]([C@H](O)[C@H](CC3)OC(=O)C)CC[C@@H]21)C)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 258 deg C   EXP
log P (octanol-water) 0.850 (none)   EST
Atmospheric OH Rate Constant 2.23E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.