(3aR,8aR,9aR)-3-({[1-(2,2-dimethyloxan-4-yl)-2-phenylethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 196678
• Molecular Formular: C30H43NO3
• Molecular Mass: 465.66732
• Monoisotopic Mass: 465.32429424
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC(C1CCOC(C1)(C)C)Cc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C30H43NO3/c1-20-9-8-13-30(4)18-27-23(16-25(20)30)24(28(32)34-27)19-31-26(15-21-10-6-5-7-11-21)22-12-14-33-29(2,3)17-22/h5-7,10-11,22-27,31H,1,8-9,12-19H2,2-4H3/t22?,23-,24?,25?,26?,27-,30-/m1/s1
• InChIKey: RMMPWNARLUDWQX-HYXQNFCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[1-(2,2-dimethyloxan-4-yl)-2-phenylethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[1-(2,2-dimethyloxan-4-yl)-2-phenylethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164252588
• PubChem CID: 16398834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2264833
• LogD (pH = 7.4): 2.798302
• Log P: 5.453088
• Molar Refractivity: 135.9891 cm^3
• Polarizability: 54.291115 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds