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

• ChemBase ID: 195150
• Molecular Formular: C26H39NO5
• Molecular Mass: 445.59156
• Monoisotopic Mass: 445.28282335
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CNCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C26H39NO5/c1-6-31-23(28)17-27-16-21-19(12-15-32-21)9-10-20-18(2)8-11-22-25(20,3)13-7-14-26(22,4)24(29)30-5/h12,15,20,22,27H,2,6-11,13-14,16-17H2,1,3-5H3/t20-,22?,25+,26-/m0/s1
• InChIKey: TXNXNEYQTWNEIP-DSUSRFKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251060
• PubChem CID: 16398509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6679378
• LogD (pH = 7.4): 4.7391877
• Log P: 4.740176
• Molar Refractivity: 123.501 cm^3
• Polarizability: 48.98732 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds