methyl (2S)-2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]-3-methylbutanoate

• ChemBase ID: 224826
• Molecular Formular: C30H51NO5
• Molecular Mass: 505.72964
• Monoisotopic Mass: 505.37672374
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N[C@H](C(=O)OC)C(C)C)C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[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/C30H51NO5/c1-17(2)27(28(35)36-6)31-25(34)10-7-18(3)21-8-9-22-26-23(12-14-30(21,22)5)29(4)13-11-20(32)15-19(29)16-24(26)33/h17-24,26-27,32-33H,7-16H2,1-6H3,(H,31,34)/t18-,19+,20-,21-,22+,23+,24+,26+,27+,29+,30-/m1/s1
• InChIKey: TVLARSIRFSSNNO-QYSMHZKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164280736
• PubChem CID: 52994398

CALCULATED PROPERTIES

• Acid pKa: 12.627325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.2101736
• LogD (pH = 7.4): 4.2101736
• Log P: 4.210176
• Molar Refractivity: 140.3359 cm^3
• Polarizability: 56.2842 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds