2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}acetic acid

• ChemBase ID: 189145
• Molecular Formular: C24H35NO5
• Molecular Mass: 417.5384
• Monoisotopic Mass: 417.25152323
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCC(=O)O)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNCC(=O)O)C
• InChI: InChI=1S/C24H35NO5/c1-16-6-9-20-23(2,11-5-12-24(20,3)22(28)29-4)18(16)8-7-17-10-13-30-19(17)14-25-15-21(26)27/h10,13,18,20,25H,1,5-9,11-12,14-15H2,2-4H3,(H,26,27)/t18-,20?,23+,24-/m0/s1
• InChIKey: HDVCFXRYOTXWAY-YRFDLVNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}acetic acid

Database IDs

• PubChem SID: 164245055
• PubChem CID: 16397259

CALCULATED PROPERTIES

• Acid pKa: 3.157087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8681698
• LogD (pH = 7.4): 1.5342543
• Log P: 1.8693664
• Molar Refractivity: 113.9833 cm^3
• Polarizability: 45.05886 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds