(3aR,4aS,8aR,9aR)-3-{[(3-hydroxypropyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203417
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@@H](C2)C(=C)CCC1)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C18H29NO3/c1-12-5-3-6-18(2)10-16-13(9-15(12)18)14(17(21)22-16)11-19-7-4-8-20/h13-16,19-20H,1,3-11H2,2H3/t13-,14?,15+,16-,18-/m1/s1
• InChIKey: PXEBPWGMOBBRIV-SUJZQTJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259327
• PubChem CID: 16400731

CALCULATED PROPERTIES

• Acid pKa: 15.933837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5533205
• LogD (pH = 7.4): -0.52479464
• Log P: 1.6311058
• Molar Refractivity: 85.7585 cm^3
• Polarizability: 34.36467 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds