(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13S)-12-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

• ChemBase ID: 182133
• Molecular Formular: C38H60O18
• Molecular Mass: 804.8722
• Monoisotopic Mass: 804.37796508
• SMILES: [C@@H]1([C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)OC1[C@@H]2C(=C)C[C@@]3(C([C@]4(C([C@](C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)(CCC4)C)CC3)C)C1)C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](OC2CC3[C@]4(C[C@H]2C(=C)C4)CCC2[C@@]3(C)CCC[C@@]2(C)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C38H60O18/c1-15-10-38-8-5-21-36(2,6-4-7-37(21,3)35(50)56-33-30(49)27(46)24(43)19(13-40)53-33)22(38)9-17(16(15)11-38)51-34-31(28(47)25(44)20(14-41)54-34)55-32-29(48)26(45)23(42)18(12-39)52-32/h16-34,39-49H,1,4-14H2,2-3H3/t16-,17?,18+,19-,20+,21?,22?,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,36+,37+,38+/m0/s1
• InChIKey: OKYNXBUWLXCLQG-YUBPLAHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13S)-12-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13S)-12-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate

Database IDs

• PubChem SID: 164238043
• PubChem CID: 16395366

CALCULATED PROPERTIES

• Acid pKa: 11.841076
• H Acceptors: 17
• H Donor: 11
• LogD (pH = 5.5): -2.3106737
• LogD (pH = 7.4): -2.3106892
• Log P: -2.3106735
• Molar Refractivity: 186.2139 cm^3
• Polarizability: 76.87828 Å^3
• Polar Surface Area: 294.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds