3-[dimethyl({3-[(4R)-4-[(2S,5R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]propyl})azaniumyl]propane-1-sulfonate

• ChemBase ID: 185891
• Molecular Formular: C32H58N2O7S
• Molecular Mass: 614.87712
• Monoisotopic Mass: 614.39647321
• SMILES: [C@]12(C(C3C([C@@]4(C(C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2(C(C1)C[C@H](C1C2C[C@H](O)[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C)C)C)O)C
• InChI: InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22?,23-,24-,25?,26?,27-,28+,30?,31+,32-/m1/s1
• InChIKey: UMCMPZBLKLEWAF-IPABTCEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl({3-[(4R)-4-[(2S,5R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]propyl})azaniumyl]propane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl({3-[(4R)-4-[(2S,5R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]propyl})ammonio]propane-1-sulfonate

Database IDs

• PubChem SID: 164241801
• PubChem CID: 16396400

CALCULATED PROPERTIES

• Acid pKa: -1.0029829
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0806569
• LogD (pH = 7.4): -1.0806528
• Log P: -1.8833573
• Molar Refractivity: 174.7363 cm^3
• Polarizability: 65.82985 Å^3
• Polar Surface Area: 146.99 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds