methyl 2-[(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]pentanamido]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 226108
• Molecular Formular: C33H52N2O5S
• Molecular Mass: 588.84138
• Monoisotopic Mass: 588.35969377
• SMILES: c1(c(sc(n1)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]2O)CC1)C)C)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CC(C)C)NC(=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/C33H52N2O5S/c1-18(2)15-26-29(30(39)40-6)35-31(41-26)34-28(38)12-7-19(3)23-10-11-24-22-9-8-20-16-21(36)13-14-32(20,4)25(22)17-27(37)33(23,24)5/h18-25,27,36-37H,7-17H2,1-6H3,(H,34,35,38)/t19-,20-,21-,22+,23-,24+,25+,27+,32+,33-/m1/s1
• InChIKey: PBBLVNFNKBFGOK-MMBPSOFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(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]pentanamido]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-[(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]pentanamido]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164282018
• PubChem CID: 71692085

CALCULATED PROPERTIES

• Acid pKa: 10.817511
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.579946
• LogD (pH = 7.4): 6.5797906
• Log P: 6.5799484
• Molar Refractivity: 162.539 cm^3
• Polarizability: 63.584965 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds