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Substance Name: Hecogenin
RN: 467-55-0
UNII: 3XP44JJ79F
InChIKey: QOLRLLFJMZLYQJ-LOBDNJQFSA-N

Note

  • Steroidal sapogenin which has been isolated from plants particularly from numerous Agave species; used in prep of steroidal hormones.

Molecular Formula

  • C27-H42-O4

Molecular Weight

  • 430.625
 
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Names and Synonyms

Name of Substance

  • Hecogenin

Synonyms

  • EINECS 207-392-4
  • Hecogenin
  • Hocogenin
  • NSC 115921
  • UNII-3XP44JJ79F

Systematic Names

  • (22R,25R)-3beta-Hydroxy-5alpha-spirostan-12-one
  • 3-beta-Hydroxy-5-alpha-spirostan-12-one
  • 5alpha-Spirostan-12-one, 3beta-hydroxy-, (25R)- (8CI)
  • Spirostan-12-one, 3-hydroxy-, (3beta,5alpha,25R)- (9CI)

Registry Numbers

CAS Registry Number

  • 467-55-0

FDA UNII

  • 3XP44JJ79F

System Generated Number

  • 0000467550

Structure Descriptors

InChI

1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

InChIKey

QOLRLLFJMZLYQJ-LOBDNJQFSA-N

Smiles

C1(C[C@@H]2[C@@]3([C@H](C[C@@H](O)CC3)CC[C@@H]2[C@@H]2C[C@H]3[C@@H]([C@H](C)[C@@]4(OC[C@@H](CC4)C)O3)[C@@]12C)C)=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 266.5 deg C   EXP
log P (octanol-water) 5.080 (none)   EST
Atmospheric OH Rate Constant 8.44E-11 cm3/molecule-sec 25 EST

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