(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-methoxy-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}oxane-3,4,5-triol

• ChemBase ID: 204345
• Molecular Formular: C38H62O13
• Molecular Mass: 726.89108
• Monoisotopic Mass: 726.41904204
• SMILES: [C@]123[C@]4([C@H]([C@]5([C@@]([C@@H]6[C@H](C5)OC(C[C@H]6C)OC)(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: COC1C[C@@H](C)[C@H]2[C@@H](O1)C[C@@]1([C@]2(C)CC[C@@]23[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CC1[C@]3(C2)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C38H62O13/c1-17-11-24(46-6)48-20-13-36(5)31-19(49-33-30(45)28(43)27(42)21(14-39)50-33)12-22-34(2,3)23(51-32-29(44)26(41)18(40)15-47-32)7-8-37(22)16-38(31,37)10-9-35(36,4)25(17)20/h17-33,39-45H,7-16H2,1-6H3/t17-,18-,19+,20+,21-,22?,23+,24?,25+,26+,27-,28+,29-,30-,31+,32+,33-,35-,36+,37-,38+/m1/s1
• InChIKey: LSYMYCGGQIXKCY-VWTSYOQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-methoxy-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}oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,4R,5R,6R,10S,12S,13S,14S,18S,21R)-8-methoxy-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}oxane-3,4,5-triol

Database IDs

• PubChem SID: 164260255
• PubChem CID: 16401116

CALCULATED PROPERTIES

• Acid pKa: 11.927016
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): 0.57887673
• LogD (pH = 7.4): 0.578864
• Log P: 0.57887685
• Molar Refractivity: 179.1908 cm^3
• Polarizability: 73.57479 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds