(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

• ChemBase ID: 192123
• Molecular Formular: C40H64O12
• Molecular Mass: 736.92896
• Monoisotopic Mass: 736.43977749
• SMILES: C1(=O)[C@H]([C@H]2O[C@@H](C[C@H](OC(=O)[C@@H]([C@@H]3O[C@H](C[C@@H](OC(=O)[C@H]([C@H]4O[C@@H](C[C@H](OC(=O)[C@@H]([C@@H]5O[C@H](C[C@@H](O1)C)CC5)C)C)CC4)C)C)CC3)C)C)CC2)C
• Canonical SMILES: C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)C)C)CC2)C
• InChI: InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29?,30?,31?,32?,33?,34?,35?,36?
• InChIKey: RMIXHJPMNBXMBU-OPCQOSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1^7,^1^0.1^1^6,^1^9.1^2^5,^2^8]tetracontane-3,12,21,30-tetrone
• IUPAC Traditional name: akd-1A

Database IDs

• PubChem SID: 164248033
• PubChem CID: 72519

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.435069
• LogD (pH = 7.4): 5.435069
• Log P: 5.435069
• Molar Refractivity: 189.3468 cm^3
• Polarizability: 76.69556 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds