(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase ID: 201794
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3Cc5c(CC3)cccc5)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCc4c(C1)cccc4)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C24H31NO3/c1-15-7-8-20-18(14-25-12-10-16-5-3-4-6-17(16)13-25)21(26)27-24(20)19(15)9-11-23(2)22(24)28-23/h3-6,15,18-20,22H,7-14H2,1-2H3/t15-,18?,19+,20+,22-,23-,24-/m1/s1
• InChIKey: LDYXBXJFQRMXDU-YHAHBJPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

Database IDs

• PubChem SID: 164257704
• PubChem CID: 16399930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90641683
• LogD (pH = 7.4): 2.624935
• Log P: 3.8981943
• Molar Refractivity: 107.3518 cm^3
• Polarizability: 42.734245 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