(2R,3R,4S,5S,6R)-2-{[(4R,21S)-8-ethoxy-4,7,12,17,17-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: 215783
• Molecular Formular: C39H64O13
• Molecular Mass: 740.91766
• Monoisotopic Mass: 740.43469211
• SMILES: [C@@]123C4(C(C5([C@@](C6C(OC(C(C6)C)OCC)C5)(CC4)C)C)C(CC1C(C(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: CCOC1OC2CC3([C@](C2CC1C)(C)CCC12C3C(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)CC3[C@@]2(C1)CCC(C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C39H64O13/c1-7-47-32-18(2)12-19-22(50-32)14-37(6)31-21(49-34-30(46)28(44)27(43)23(15-40)51-34)13-24-35(3,4)25(52-33-29(45)26(42)20(41)16-48-33)8-9-38(24)17-39(31,38)11-10-36(19,37)5/h18-34,40-46H,7-17H2,1-6H3/t18?,19?,20-,21?,22?,23-,24?,25?,26+,27-,28+,29-,30-,31?,32?,33+,34-,36-,37?,38+,39?/m1/s1
• InChIKey: RDRPORVAKXEYRR-YQTNOESZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(4R,21S)-8-ethoxy-4,7,12,17,17-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: (2R,3R,4S,5S,6R)-2-{[(4R,21S)-8-ethoxy-4,7,12,17,17-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: 164271693
• PubChem CID: 16406335

CALCULATED PROPERTIES

• Acid pKa: 11.927016
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): 1.1279892
• LogD (pH = 7.4): 1.1279764
• Log P: 1.1279893
• Molar Refractivity: 183.8072 cm^3
• Polarizability: 75.40349 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds