2-({4,5-dihydroxy-2-[(7'S,9'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-oloxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

• ChemBase ID: 221856
• Molecular Formular: C38H60O12
• Molecular Mass: 708.8758
• Monoisotopic Mass: 708.40847736
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@H](C[C@H]4OC3C(OC4C(C(C(C(O4)C)O)O)O)C(C(CO3)O)O)O)C)CC2)CC2C1[C@@H](C1(O2)OCC(CC1)C)C)C
• Canonical SMILES: O[C@H]1C[C@@H](OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)O)O)[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2[C@H](C)C2(O3)CCC(CO2)C)C)C1)C
• InChI: InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17?,18-,19?,21+,22?,23?,24?,25?,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38?/m0/s1
• InChIKey: SKHJNNFXCKTDBG-STBDJOPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4,5-dihydroxy-2-[(7'S,9'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-16'-oloxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: 2-({4,5-dihydroxy-2-[(7'S,9'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-16'-oloxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

Database IDs

• PubChem SID: 164277766
• PubChem CID: 42648915

CALCULATED PROPERTIES

• Acid pKa: 12.12655
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 1.7592739
• LogD (pH = 7.4): 1.7592659
• Log P: 1.759274
• Molar Refractivity: 179.0582 cm^3
• Polarizability: 72.6624 Å^3
• Polar Surface Area: 176.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds