(1S,2R,5S,7S,10R,11S,14R,15R,17R)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-17-yl acetate

• ChemBase ID: 205847
• Molecular Formular: C37H52O14
• Molecular Mass: 720.80038
• Monoisotopic Mass: 720.33570634
• SMILES: [C@@]12([C@@]([C@H]3[C@@H]([C@@]4([C@@](C[C@@H](OC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4)(CC3)O)C)[C@@H](C2)OC(=O)C)(CC[C@@H]1C1=CC(=O)OC1)O)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@]2([C@H]2[C@H]1[C@@]1(C)CC[C@@H](C[C@]1(CC2)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)C1=CC(=O)OC1
• InChI: InChI=1S/C37H52O14/c1-18-30(48-20(3)39)31(49-21(4)40)32(50-22(5)41)33(46-18)51-24-8-11-34(6)29-26(9-12-36(34,43)15-24)37(44)13-10-25(23-14-28(42)45-17-23)35(37,7)16-27(29)47-19(2)38/h14,18,24-27,29-33,43-44H,8-13,15-17H2,1-7H3/t18-,24-,25+,26+,27+,29+,30-,31+,32+,33?,34+,35+,36-,37-/m0/s1
• InChIKey: DLOMXAWRMLVFKA-XEDJDXGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S,10R,11S,14R,15R,17R)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7S,10R,11S,14R,15R,17R)-7,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)-5-{[(3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-17-yl acetate

Database IDs

• PubChem SID: 164261757
• PubChem CID: 16401463

CALCULATED PROPERTIES

• Acid pKa: 7.181445
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.5581317
• LogD (pH = 7.4): 1.1439826
• Log P: 1.567072
• Molar Refractivity: 174.1932 cm^3
• Polarizability: 70.96606 Å^3
• Polar Surface Area: 190.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds