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

• ChemBase ID: 194525
• Molecular Formular: C26H39NO4
• Molecular Mass: 429.59216
• Monoisotopic Mass: 429.28790873
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCOCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCOCC1)C
• InChI: InChI=1S/C26H39NO4/c1-19-6-9-23-25(2,11-5-12-26(23,3)24(28)29-4)21(19)8-7-20-10-15-31-22(20)18-27-13-16-30-17-14-27/h10,15,21,23H,1,5-9,11-14,16-18H2,2-4H3/t21-,23?,25+,26-/m0/s1
• InChIKey: NEHOOTOVVLNUDJ-RFUSGTGQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250435
• PubChem CID: 15454445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8100655
• LogD (pH = 7.4): 4.862718
• Log P: 4.9240384
• Molar Refractivity: 122.2679 cm^3
• Polarizability: 48.180607 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds