(2S,3R,4R,5S,6S)-4-(acetyloxy)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-3-yl acetate

• ChemBase ID: 130259
• Molecular Formular: C51H80O18
• Molecular Mass: 981.1701
• Monoisotopic Mass: 980.53446572
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@](C[C@@H](O[C@]65C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)CO6)C=C(C)C)(C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)OC(=O)C)OC(=O)C)C)O)O)O
• Canonical SMILES: CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1
• InChIKey: SPFBVQWRJFUDBB-FYBFSNJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6S)-4-(acetyloxy)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4R,5S,6S)-4-(acetyloxy)-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^5,^2^0]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-3-yl acetate
• Synonyms: Ziziphin

Database IDs

• CAS Number: 73667-51-3
• PubChem SID: 162224539
• PubChem CID: 441957
• Chemspider ID: 390526
• Wikipedia Title: Ziziphin

CALCULATED PROPERTIES

• Acid pKa: 11.920534
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): 3.2152565
• LogD (pH = 7.4): 3.2152436
• Log P: 3.2152567
• Molar Refractivity: 241.3044 cm^3
• Polarizability: 98.91418 Å^3
• Polar Surface Area: 247.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.345 g/cm^3