1,9-Heptadecadiene-4,6-diyne-3,8-diol
Basic information
- CAS
55297-87-5- Standard SMILES
C=C[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC- InChIKey
QWCNQXNAFCBLLV-RCQSYPNMSA-N- Molecular formula
- C17H24O2
- Average molar mass
- 260.4 g/mol
- Monoisotopic mass
- 260.17763
Overview
Falcarindiol is an organic molecular entity. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 1,9-Heptadecadiene-4,6-diyne-3,8-diol
- IUPAC
- (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
- English name
- 1,9-Heptadecadiene-4,6-diyne-3,8-diol
- Molecular formula
- C17H24O2
- Molecular weight
- 260.37
Names & synonyms
1,9-Heptadecadiene-4,6-diyne-3,8-diol(+)-FalcarindiolFalcalindiol(3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol(3S,8S,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diolheptadeca-1,9-dien-4,6-diyne-3,8-diolHeptadeca-1,9-diene-4,6-diyne-3,8-diolSCHEMBL409361,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-fakalinediolFarcarlin Diol(Z)-Falcarindiol
Show more names
FALCARINDIOLFarcarindiolBitte angeben(E)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol(9Z)-1,9-HEPTADECADIENE-4,6-DIYNE-3,8-DIOL(3R,8S,9Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol
UNII-8G3AW3GYU8CHEMBL425677MEGxp0_000391orb1744539(3S,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diolSCHEMBL30763507ACon1_000065CHEBI:69236
Database identifiers
- CAS
55297-87-5- PubChem CID
- 6436239
- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 408.2 · 408.2±45.0 °C(Predicted)
- Density
- 1 · 1.000±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 11.65 · 11.65±0.20(Predicted)
- form
- Liquid
- color
- Light yellow to brown
- LogP
- 6.318 · 6.318 (est)
- FDA UNII
- 8 G3AW3GYU8 · 8G3AW3GYU8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses(3S,8S)-Falcarindiol functions as inhibitors of breast cancer resistance protein(BCRP/ABCG2).
Suppliers
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Related reactions
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Compound notes
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