methyl 2-{1-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoyl]piperidin-4-yl}acetate

• ChemBase ID: 227083
• Molecular Formular: C32H53NO6
• Molecular Mass: 547.76632
• Monoisotopic Mass: 547.38728842
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)N1CCC(CC(=O)OC)CC1)C)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C32H53NO6/c1-19(5-8-28(37)33-13-10-20(11-14-33)15-29(38)39-4)23-6-7-24-30-25(18-27(36)32(23,24)3)31(2)12-9-22(34)16-21(31)17-26(30)35/h19-27,30,34-36H,5-18H2,1-4H3/t19-,21+,22-,23-,24+,25+,26-,27+,30+,31+,32-/m1/s1
• InChIKey: MKDVKDADHTWOMI-ZVZQPAJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]piperidin-4-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoyl]piperidin-4-yl}acetate

Database IDs

• PubChem SID: 164282993
• PubChem CID: 71754220

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5305023
• LogD (pH = 7.4): 2.53051
• Log P: 2.5305102
• Molar Refractivity: 150.131 cm^3
• Polarizability: 59.8712 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds