(3aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 196969
• Molecular Formular: C24H39NO4
• Molecular Mass: 405.57076
• Monoisotopic Mass: 405.28790873
• SMILES: C12([C@@](C[C@@H]3[C@@H](C(C(=O)O3)CNCCC3=CCCCC3)C1)(CCC[C@]2(OC)C)C)O
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CNCCC1=CCCCC1)C
• InChI: InChI=1S/C24H39NO4/c1-22-11-7-12-23(2,28-3)24(22,27)14-18-19(21(26)29-20(18)15-22)16-25-13-10-17-8-5-4-6-9-17/h8,18-20,25,27H,4-7,9-16H2,1-3H3/t18-,19?,20-,22-,23-,24?/m1/s1
• InChIKey: PXZKKURWIUHBFW-MZHFZWTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164252879
• PubChem CID: 16398882

CALCULATED PROPERTIES

• Acid pKa: 13.354171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13258651
• LogD (pH = 7.4): 0.56565815
• Log P: 3.0866933
• Molar Refractivity: 113.8267 cm^3
• Polarizability: 45.378994 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds