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

• ChemBase ID: 217504
• Molecular Formular: C33H45NO10
• Molecular Mass: 615.7111
• Monoisotopic Mass: 615.30434665
• SMILES: [C@@]12(C(CC(OC3OC(C(C(C3)OC(=O)C)OC(=O)C)C)CC2)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: N#C[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1CC(OC(=O)C)C(C(O1)C)OC(=O)C
• InChI: InChI=1S/C33H45NO10/c1-18-29(43-20(3)36)26(42-19(2)35)14-28(41-18)44-22-5-10-31(17-34)24-6-9-30(4)23(21-13-27(37)40-16-21)8-12-33(30,39)25(24)7-11-32(31,38)15-22/h13,18,22-26,28-29,38-39H,5-12,14-16H2,1-4H3/t18?,22?,23-,24-,25?,26?,28?,29?,30+,31-,32?,33?/m0/s1
• InChIKey: ACPAJGMMTDTAEW-RAAOCHHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273414
• PubChem CID: 16407518

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.1349478
• LogD (pH = 7.4): 1.7215157
• Log P: 2.1438656
• Molar Refractivity: 153.4835 cm^3
• Polarizability: 61.810764 Å^3
• Polar Surface Area: 161.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds