Methyl 3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate
Basic information
- CAS
113579-07-0- Standard SMILES
COC(=O)C1(C)CC2C(C)(CC(C)=C3C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC32C)CC1O- InChIKey
AKILTDMBUDIAST-UHFFFAOYSA-N- Molecular formula
- C30H38O5
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.27192431
Names & identifiers
- Preferred name
- Methyl 3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate
- IUPAC
- methyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
- English name
- 24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3,21-dihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α,21β)-
- Molecular formula
- C30H38O5
- Molecular weight
- 478.63
Names & synonyms
methyl 3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate113579-07-0SCHEMBL31489951DTXSID30921118methyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3,21-dihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9beta,13alpha,20alpha,21beta)-Netzahualcoyonol24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3,21-dihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α,21β)-
Database identifiers
- CAS
113579-07-0- PubChem CID
- 188774
- DTXSID
DTXSID30921118
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 668.5 · 668.5±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 8.7 · 8.70±0.70(Predicted)
Chemistry & industry
Applications
UsesNetzahualcoyonol is a quinone methyl triterpene isolated from the roots of Salacia multiflora (Lam.) DC. Netzahualcoyonol exhibits antibacterial and anti-biofilm activities. Netzahualcoyonol inhibits Gram-positive bacteria (MIC=3.26–52 μM). Additionally, Netzahualcoyonol demonstrates cytotoxicity against Hep G2 cells (IC50 = 1.95 μM) but exhibits low toxicity towards Vero cells[1][2].
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Compound notes
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