Basic information
- CAS
467-55-0- Standard SMILES
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C- InChIKey
QOLRLLFJMZLYQJ-UHFFFAOYSA-N- Molecular formula
- C27H42O4
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.30830982
Overview
hecogenin has been reported in Tribulus, Agave fourcroydes, and other organisms with data available.
Names & identifiers
- Preferred name
- Hocogenin
- IUPAC
- 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
- English name
- Hecogenin
- Molecular formula
- C27H42O4
- Molecular weight
- 430.62
Names & synonyms
Hocogenin16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one16-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-oneRefChem:2011733-Hydroxyspirostan-12-oneHecogenin [M+H]+Spirostan-12-one, 3-hydroxy-, (3.beta.,5.alpha.,25R)-SCHEMBL3295393-Hydroxyspirostan-12-one #QOLRLLFJMZLYQJ-UHFFFAOYSA-NNSC115921s5336
Show more names
(25R)HecogininHECOGENINHecogrninHecogenin (>12-OxotigogeninHecogenin (>80%)HECOGENIN 98.0% BY HPLC5α-Spirostan-3β-ol-12-one
AKOS0329477935.alpha.-Spirostan-12-one, (25R)-DB-0514015.alpha.-Spirostan-12-one, 3.beta.-hydroxy-, (25R)-16-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-10-one2aS,2'R,4S,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-4-Hydroxy-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-8(2H)-one
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 766
Physicochemical properties
- Melting point
- 268 °C · 268°C
- alpha
- 7.2 · 7.2 º (c=0.8 g/100ml, CHCl3)
- Boiling point
- 464.85 °C · 464.85°C (rough estimate)
- Density
- 1.004 · 1.0040 (rough estimate)
- refractive index
- 1.484 · 1.4840 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 15.1 · 15.10±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Merck
- 14 · 14,4622
- CAS DataBase Reference
- 467 · 467-55-0(CAS DataBase Reference)
- FDA UNII
- 3 XP44JJ79F · 3XP44JJ79F
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS08,GHS09
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2937.29.9095
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08,GHS09
- Hazard statements
- H301-H312-H315-H319-H371-H373-H317-H351-H335-H400-H290
- Precautionary statements
- P501-P273-P272-P260-P270-P202-P234-P201-P271-P264-P280-P390-P391-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P403+P233-P406-P405
Chemistry & industry
Applications
Usesantiinflammatory
UsesHecogenin, is a sapogenin present in the leaves of species from the Agave genus, possessing wide spectrum of pharmacology activities, such as having antinociceptive properties.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
湖北永阔科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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