(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one

• ChemBase ID: 226040
• Molecular Formular: C35H53NO5
• Molecular Mass: 567.79902
• Monoisotopic Mass: 567.3923738
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C35H53NO5/c1-21(6-11-33(39)36-15-13-22-16-30(40-4)31(41-5)17-23(22)20-36)27-9-10-28-26-8-7-24-18-25(37)12-14-34(24,2)29(26)19-32(38)35(27,28)3/h16-17,21,24-29,32,37-38H,6-15,18-20H2,1-5H3/t21-,24-,25-,26+,27-,28+,29+,32+,34+,35-/m1/s1
• InChIKey: YOAMIYIVDHHJRK-GHIVWDNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)pentan-1-one
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

Database IDs

• PubChem SID: 164281950
• PubChem CID: 71692024

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.880686
• LogD (pH = 7.4): 4.8806877
• Log P: 4.8806877
• Molar Refractivity: 161.661 cm^3
• Polarizability: 63.885075 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds