sodium 2-[(1S,2S,5R,6S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]-6-methylhept-5-enoate

• ChemBase ID: 204589
• Molecular Formular: C31H47NaO6
• Molecular Mass: 538.69105
• Monoisotopic Mass: 538.32703351
• SMILES: [C@]12([C@@]3([C@H]([C@@]4(C([C@@H]([C@@H](CC4)O)C)CC3)C)[C@@H](C[C@H]1/C(=C(/C(=O)[O-])\CCC=C(C)C)/[C@H](C2)OC(=O)C)O)C)C.[Na+]
• Canonical SMILES: CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)[O-])\CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CCC2[C@]1(C)CC[C@H]([C@H]2C)O)O)C.[Na+]
• InChI: InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21?,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
• InChIKey: HJHVQCXHVMGZNC-DHUMWTJCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(1S,2S,5R,6S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]-6-methylhept-5-enoate
• IUPAC Traditional name: sodium 2-[(1S,2S,5R,6S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]-6-methylhept-5-enoate

Database IDs

• PubChem SID: 164260499
• PubChem CID: 23690471

CALCULATED PROPERTIES

• Acid pKa: 4.664285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5278952
• LogD (pH = 7.4): 1.7501483
• Log P: 4.4219136
• Molar Refractivity: 154.9604 cm^3
• Polarizability: 56.83592 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Genuine Natural Compounds