Basic information
- CAS
126882-56-2- Standard SMILES
CC(O)(CC(=O)NCC(=O)O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3- InChIKey
IOMBMOCSWVAYQU-ZZNWQZPFSA-N- Molecular formula
- C38H63NO11
- Average molar mass
- 709.9 g/mol
- Monoisotopic mass
- 709.44011183
Names & identifiers
- Preferred name
- 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
- IUPAC
- 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
- English name
- fasciculic acid C
- Molecular formula
- C38H63NO11
- Molecular weight
- 709.92
Names & synonyms
126882-56-22-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acidDTXSID90925733N-(1,3-Dihydroxy-3-methyl-5-oxo-5-{[(5xi,24R)-2alpha,12alpha,21,24,25-pentahydroxylanost-8-en-3beta-yl]oxy}pentylidene)glycineN-{1,3-Dihydroxy-3-methyl-5-oxo-5-[(2,12,21,24,25-pentahydroxylanost-8-en-3-yl)oxy]pentylidene}glycinefasciculic acid C(24R)-Lanost-8-ene-2α,3β,12α,21,24,25-hexol 3-[3-hydroxy-3-methyl-4-[(hydroxycarbonylmethylamino)carbonyl]butanoate]Lanost-8-ene-2,3,12,21,24,25-hexol, 3-[5-[(carboxymethyl)amino]-3-hydroxy-3-methyl-5-oxopentanoate], (2α,3β,12α,21R,24R)-
Database identifiers
- CAS
126882-56-2- PubChem CID
- 196809
- DTXSID
DTXSID90925733
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 214 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,350
Physicochemical properties
- Boiling point
- 898.5 · 898.5±65.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 3.57 · 3.57±0.10(Predicted)
Chemistry & industry
Applications
DescriptionFasciculic acid C is acalmodulin antagonist from mushroom Naematoloma fasciculare.
UsesFasciculic acid C is a calmodulin antagonist that can be isolated from mushroom Naematoloma fasciculare[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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