(3R,4S,5S,6R)-2-{[(1S,4R,5R,7S,8R,10S,12S,14R,16R,18S,21R)-8-hydroxy-4,7,12,17,17-pentamethyl-18-{[(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: 206555
• Molecular Formular: C37H60O13
• Molecular Mass: 712.8645
• Monoisotopic Mass: 712.40339198
• SMILES: [C@]123[C@]4(C([C@]5([C@@]([C@@H]6[C@@H](O[C@H]([C@H](C6)C)O)C5)(CC4)C)C)[C@@H](C[C@H]1C([C@@H](OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)CC3)(C)C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2
• Canonical SMILES: OC[C@H]1OC(O[C@@H]2C[C@H]3C(C)(C)[C@H](CC[C@@]43[C@]3(C2[C@]2(C)C[C@H]5[C@@H]([C@@]2(C)CC3)C[C@@H]([C@@H](O5)O)C)C4)OC2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C37H60O13/c1-16-10-17-20(47-30(16)45)12-35(5)29-19(48-32-28(44)26(42)25(41)21(13-38)49-32)11-22-33(2,3)23(50-31-27(43)24(40)18(39)14-46-31)6-7-36(22)15-37(29,36)9-8-34(17,35)4/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-/m0/s1
• InChIKey: OYWPKVSPANSZFQ-CKBIMLMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-2-{[(1S,4R,5R,7S,8R,10S,12S,14R,16R,18S,21R)-8-hydroxy-4,7,12,17,17-pentamethyl-18-{[(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: (3R,4S,5S,6R)-2-{[(1S,4R,5R,7S,8R,10S,12S,14R,16R,18S,21R)-8-hydroxy-4,7,12,17,17-pentamethyl-18-{[(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: 164262465
• PubChem CID: 16401632

CALCULATED PROPERTIES

• Acid pKa: 11.737956
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): 0.12805459
• LogD (pH = 7.4): 0.12803492
• Log P: 0.12805484
• Molar Refractivity: 174.3074 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: Derivatives & analogs of Natural Compounds