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

• ChemBase ID: 191818
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C([C@@H]4CCC(=C)[C@@H]3CC2O1)CN1CCCC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCCC1)CCC(=C)[C@H]1[C@@H]2[C@]2(C)OC2C1
• InChI: InChI=1S/C19H27NO3/c1-11-5-6-12-14(10-20-7-3-4-8-20)18(21)22-17(12)16-13(11)9-15-19(16,2)23-15/h12-17H,1,3-10H2,2H3/t12-,13-,14?,15?,16-,17-,19+/m0/s1
• InChIKey: UDAYTDZCASOPOV-XZFKSDMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247728
• PubChem CID: 16397735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5317725
• LogD (pH = 7.4): -0.23718008
• Log P: 1.850215
• Molar Refractivity: 86.9447 cm^3
• Polarizability: 34.8246 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds