(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 188456
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCc3c(C1)cccc3)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H31NO3/c1-15-6-5-10-23(2)12-19-20(21-24(15,23)28-21)18(22(26)27-19)14-25-11-9-16-7-3-4-8-17(16)13-25/h3-4,7-8,15,18-21H,5-6,9-14H2,1-2H3/t15-,18?,19+,20+,21-,23+,24-/m0/s1
• InChIKey: YRYDGSXOQSVDAV-YMRIAMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164244366
• PubChem CID: 16397097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7871403
• LogD (pH = 7.4): 2.496283
• Log P: 3.803314
• Molar Refractivity: 107.2439 cm^3
• Polarizability: 42.734245 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds