2-{[(2R,3R,5R,10S,13S,14R,15S)-5-hydroxy-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 207744
• Molecular Formular: C39H66O14
• Molecular Mass: 758.93294
• Monoisotopic Mass: 758.44525679
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](C[C@H]4OC3C(C(C(C(O3)CO)O)O)O)O)C)CC2)C[C@@H]([C@@H]1[C@@H]([C@H](CCC(C)C)O)C)OC1C(C(C(C(O1)CO)O)O)O)C
• Canonical SMILES: OCC1OC(O[C@H]2CC3[C@]([C@H]2[C@@H]([C@H](CCC(C)C)O)C)(C)CCC2[C@H]3CC=C3[C@]2(C)[C@@H](C[C@@H](C3)O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21-,22?,23?,24+,25+,26?,27?,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38+,39+/m1/s1
• InChIKey: JPJDIOVDAAVUNF-VSWAHZRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R,3R,5R,10S,13S,14R,15S)-5-hydroxy-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[(2R,3R,5R,10S,13S,14R,15S)-5-hydroxy-14-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164263654
• PubChem CID: 16401913

CALCULATED PROPERTIES

• Acid pKa: 11.909516
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -0.34991708
• LogD (pH = 7.4): -0.34993035
• Log P: -0.34991693
• Molar Refractivity: 190.1 cm^3
• Polarizability: 77.10697 Å^3
• Polar Surface Area: 239.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds