4-[(2S,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 185886
• Molecular Formular: C30H46O9
• Molecular Mass: 550.68084
• Monoisotopic Mass: 550.31418305
• SMILES: C12([C@@](C(C3=CC(=O)OC3)C(C2)O)(CCC2[C@@]3(C(CC(O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)OC)O)CC3)CCC12)C)C)O
• Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17?,18?,19?,20?,21?,23?,24+,25-,26+,27+,28+,29-,30?/m1/s1
• InChIKey: CPFNIKYEDJFRAT-ZDGSXKCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2S,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164241796
• PubChem CID: 42648539

CALCULATED PROPERTIES

• Acid pKa: 6.831024
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.5852128
• LogD (pH = 7.4): 0.93412876
• Log P: 1.6049966
• Molar Refractivity: 140.8103 cm^3
• Polarizability: 56.78472 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds