(1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

• ChemBase ID: 183897
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C([C@@H]4CCC(=C)[C@@H]3CC2O1)CN1CCOCC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCOCC1)CCC(=C)[C@H]1[C@@H]2[C@]2(C)OC2C1
• InChI: InChI=1S/C19H27NO4/c1-11-3-4-12-14(10-20-5-7-22-8-6-20)18(21)23-17(12)16-13(11)9-15-19(16,2)24-15/h12-17H,1,3-10H2,2H3/t12-,13-,14?,15?,16-,17-,19+/m0/s1
• InChIKey: UHQDNEZAPQXUFB-XZFKSDMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC Traditional name: (1S,2S,6S,10R,14S)-14-methyl-9-methylidene-5-(morpholin-4-ylmethyl)-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

Database IDs

• PubChem SID: 164239807
• PubChem CID: 16395832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4875345
• LogD (pH = 7.4): 1.0088408
• Log P: 1.225917
• Molar Refractivity: 88.4782 cm^3
• Polarizability: 35.532448 Å^3
• Polar Surface Area: 51.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds