(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbonitrile

• ChemBase ID: 217208
• Molecular Formular: C30H43NO8
• Molecular Mass: 545.66432
• Monoisotopic Mass: 545.29886734
• SMILES: [C@@]12(C(CC(OC3OC(C(C(C3)OC)O)C)CC2)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: COC1CC(OC2CC[C@]3(C(C2)(O)CCC2[C@@H]3CC[C@]3(C2(O)CC[C@H]3C2=CC(=O)OC2)C)C#N)OC(C1O)C
• InChI: InChI=1S/C30H43NO8/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19?,20-,21-,22?,23?,25?,26?,27+,28-,29?,30?/m0/s1
• InChIKey: PQYWNPQSYWMPGQ-ZTJPEPDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbonitrile
• IUPAC Traditional name: (1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbonitrile

Database IDs

• PubChem SID: 164273118
• PubChem CID: 16407308

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.8958235
• LogD (pH = 7.4): 1.4823908
• Log P: 1.9047412
• Molar Refractivity: 139.9317 cm^3
• Polarizability: 56.006878 Å^3
• Polar Surface Area: 138.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds