Isoarnidendiol
Basic information
- CAS
20554-95-4- Standard SMILES
CC1=CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C- InChIKey
BNHIQKVOPNHQKO-UHFFFAOYSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Names & identifiers
- Preferred name
- Isoarnidendiol
- IUPAC
- 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
- English name
- faradiol
- Molecular formula
- C30H50O2
- Molecular weight
- 442.73
Names & synonyms
IsoarnidendiolUrs-20-ene-3,16-diol #BNHIQKVOPNHQKO-UHFFFAOYSA-NUrs-20-ene-3,16-diol, (3.beta.,16.alpha.,18.alpha.,19.alpha.)-faradiolFaradiol-RM(18α,19α)-Urs-20-ene-3β,16β-diolUrs-20-ene-3,16-diol, (3β,16β,18α,19α)-
Database identifiers
- CAS
20554-95-4- PubChem CID
- 634598
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 814
Experimental & physicochemical properties
Melting Point236 - 237 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 238 °C · >238 °C
- Boiling point
- 517.8 · 517.8±43.0 °C(Predicted)
- Density
- 1.013 · 1.013±0.06 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.70(Predicted)
- form
- powder
- InChIKey
- BNHIQKVOPNHQKO-MIISSIQISA-N
- SMILES
- O[C@@H]1[C@@]2([C@H]([C@@H]3[C@]([C@]4(C([C@@]5([C@H](C([C@H](CC5)O)(C)C)CC4)C)CC3)C)(C1)C)[C@@H](C(=CC2)C)C)C
- FDA UNII
- 62 AJZ9VME · O62AJZ9VME
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesFaradiol can be used as an agent to treat a malignant tumor.
Additional notes
DefinitionChEBI: Faradiol is a triterpenoid.
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Related reactions
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Compound notes
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