3-[dimethyl({3-[(4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]propyl})azaniumyl]-2-hydroxypropane-1-sulfonate

• ChemBase ID: 208686
• Molecular Formular: C32H58N2O8S
• Molecular Mass: 630.87652
• Monoisotopic Mass: 630.39138783
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([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+](CC(CS(=O)(=O)[O-])O)(C)C)C)C
• Canonical SMILES: OC(CS(=O)(=O)[O-])C[N+](CCCNC(=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)CC2[C@]1(C)CC[C@H](C2)O)C)(C)C
• InChI: InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21?,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: GUQQBLRVXOUDTN-AZJIABTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[dimethyl({3-[(4R)-4-[(1S,2S,5R,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]pentanamido]propyl})azaniumyl]-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: 3-[dimethyl({3-[(4R)-4-[(1S,2S,5R,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]pentanamido]propyl})ammonio]-2-hydroxypropane-1-sulfonate

Database IDs

• PubChem SID: 164264596
• PubChem CID: 16402372

CALCULATED PROPERTIES

• Acid pKa: -1.0405831
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.7709516
• LogD (pH = 7.4): -1.7709491
• Log P: -2.5632248
• Molar Refractivity: 175.8334 cm^3
• Polarizability: 66.478775 Å^3
• Polar Surface Area: 167.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds