(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 213293
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H](c1ccccc1)C)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,16,18-21,24H,1,7-8,11-14H2,2-3H3/t16-,18+,19?,20?,21+,23+/m0/s1
• InChIKey: YMDKUNNJPAGDDL-PZJTVXNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-({[(1S)-1-phenylethyl]amino}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164269203
• PubChem CID: 16404979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2548343
• LogD (pH = 7.4): 2.4637582
• Log P: 4.402296
• Molar Refractivity: 103.6322 cm^3
• Polarizability: 41.51532 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds