(2S,3S,4R,5R,6S)-2-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 204856
• Molecular Formular: C37H60O13
• Molecular Mass: 712.8645
• Monoisotopic Mass: 712.40339198
• SMILES: [C@]123[C@]4([C@H]([C@]5([C@@]([C@@H]6[C@H](C5)OC(C[C@H]6C)O)(CC4)C)C)[C@H](CC1C([C@@H](O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CC3)(C)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C2
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@H]2CC3C(C)(C)[C@H](CC[C@@]43[C@]3([C@@H]2[C@]2(C)C[C@H]5[C@@H]([C@@]2(C)CC3)[C@H](C)CC(O5)O)C4)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C37H60O13/c1-16-10-23(40)47-19-12-35(5)30-18(48-32-29(45)27(43)26(42)20(13-38)49-32)11-21-33(2,3)22(50-31-28(44)25(41)17(39)14-46-31)6-7-36(21)15-37(30,36)9-8-34(35,4)24(16)19/h16-32,38-45H,6-15H2,1-5H3/t16-,17-,18+,19+,20+,21?,22+,23?,24+,25+,26+,27-,28-,29+,30+,31+,32+,34-,35+,36-,37+/m1/s1
• InChIKey: RFRQHBOLMUEMMH-NYFHNYNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-2-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-2-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-hydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^1,^2^1.0^4,^1^2.0^5,^1^0.0^1^6,^2^1]docosan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164260766
• PubChem CID: 16401228

CALCULATED PROPERTIES

• Acid pKa: 11.815257
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -0.064249836
• LogD (pH = 7.4): -0.0642663
• Log P: -0.06424963
• Molar Refractivity: 174.4396 cm^3
• Polarizability: 71.67789 Å^3
• Polar Surface Area: 207.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds