methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methylacetamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 201598
• Molecular Formular: C25H37NO4
• Molecular Mass: 415.56558
• Monoisotopic Mass: 415.27225867
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(CN(C(=O)C)C)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C(=O)C)C)C
• InChI: InChI=1S/C25H37NO4/c1-17-8-11-22-24(3,13-7-14-25(22,4)23(28)29-6)20(17)10-9-19-12-15-30-21(19)16-26(5)18(2)27/h12,15,20,22H,1,7-11,13-14,16H2,2-6H3/t20-,22?,24+,25-/m0/s1
• InChIKey: UVYSICYLWPARNT-YUSAPHNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methylacetamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methylacetamido)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164257508
• PubChem CID: 16399886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.369433
• LogD (pH = 7.4): 4.369433
• Log P: 4.369433
• Molar Refractivity: 117.4646 cm^3
• Polarizability: 46.05912 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds