(2S,5R,10S,13R,14S,15S,17R)-14-acetyl-5-(acetyloxy)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-yl acetate

• ChemBase ID: 207596
• Molecular Formular: C26H40O5
• Molecular Mass: 432.5928
• Monoisotopic Mass: 432.28757438
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(CC3)C[C@H](OC(=O)C)CC4)C)[C@@H](C2)OC(=O)C)C[C@H]([C@@H]1C(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)C([C@H]3C1[C@@]1(C)CC[C@H](CC1CC3)OC(=O)C)C[C@H]([C@@H]2C(=O)C)C
• InChI: InChI=1S/C26H40O5/c1-14-11-21-20-8-7-18-12-19(30-16(3)28)9-10-25(18,5)24(20)22(31-17(4)29)13-26(21,6)23(14)15(2)27/h14,18-24H,7-13H2,1-6H3/t14-,18?,19-,20+,21?,22-,23-,24?,25+,26+/m1/s1
• InChIKey: MUKWHGGWGASXHY-ODMNNYLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,10S,13R,14S,15S,17R)-14-acetyl-5-(acetyloxy)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-yl acetate
• IUPAC Traditional name: (2S,5R,10S,13R,14S,15S,17R)-14-acetyl-5-(acetyloxy)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-yl acetate

Database IDs

• PubChem SID: 164263506
• PubChem CID: 16401877

CALCULATED PROPERTIES

• Acid pKa: 19.368263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.847443
• LogD (pH = 7.4): 3.847443
• Log P: 3.847443
• Molar Refractivity: 117.3508 cm^3
• Polarizability: 47.3124 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds