Basic information
- CAS
126906-00-1- Standard SMILES
C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@@H](O)C(C)(C)C1CC3- InChIKey
VOAJMYUEWCGJID-WRHRTGNFSA-N- Molecular formula
- C36H60O8
- Average molar mass
- 620.9 g/mol
- Monoisotopic mass
- 620.42881887
Names & identifiers
- Preferred name
- 5-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
- IUPAC
- 5-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
- English name
- fasciculic acid A
- Molecular formula
- C36H60O8
- Molecular weight
- 620.87
Names & synonyms
126906-00-15-[[(2R,3S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acidSCHEMBL29934605DTXSID109257353-Hydroxy-3-methyl-5-oxo-5-[(3,24,25-trihydroxylanost-8-en-2-yl)oxy]pentanoic acid3-Hydroxy-3-methyl-5-oxo-5-{[(5xi,24R)-3alpha,24,25-trihydroxylanost-8-en-2alpha-yl]oxy}pentanoic acidfasciculic acid A4-Carboxylato-3-hydroxy-3-methylbutanoic acid (24R)-3β,24,25-trihydroxy-5α-lanost-8-en-2α-yl esterLanost-8-ene-2,3,24,25-tetrol, 2-[hydrogen (3S)-3-hydroxy-3-methylpentanedioate], (2α,3β,24R)- (9CI)
Database identifiers
- CAS
126906-00-1- PubChem CID
- 196810
- DTXSID
DTXSID10925735
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Boiling point
- 738.7 · 738.7±60.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 4.23 · 4.23±0.10(Predicted)
Chemistry & industry
Applications
DescriptionFasciculic acid A is a calmodulin antagonist from mushroom Naematoloma fasciculare.
UsesFasciculic acid A is a steroid that can be isolated from Hypholoma lateritium. Fasciculic acid B has antiinflammatory and calmodulin antagonistic activity[1].
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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