(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl acetate

• ChemBase ID: 305691
• Molecular Formular: C39H60O14
• Molecular Mass: 752.8853
• Monoisotopic Mass: 752.3983066
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@]([C@@H]([C@H]1OC(=O)C)OC(=O)C)([C@@H](CC2)C(=O)C)C)O3)C)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)OC)O)C)C
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
• InChI: InChI=1S/C39H60O14/c1-18(40)25-12-15-39-37(25,7)34(50-22(5)42)32(49-21(4)41)33-36(6)13-11-24(16-23(36)10-14-38(33,39)53-39)51-27-17-26(45-8)30(20(3)47-27)52-35-29(44)31(46-9)28(43)19(2)48-35/h19-20,23-35,43-44H,10-17H2,1-9H3/t19-,20-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1
• InChIKey: BLRABBHSPXPECV-IYNXUUSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl acetate
• IUPAC Traditional name: (1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-9-yl acetate
• Synonyms: Marsdenoside F

Database IDs

• CAS Number: 858360-61-9

CALCULATED PROPERTIES

• Acid pKa: 12.29617
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.4210358
• LogD (pH = 7.4): 2.4210303
• Log P: 2.4210358
• Molar Refractivity: 183.0339 cm^3
• Polarizability: 75.37243 Å^3
• Polar Surface Area: 178.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder