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

• ChemBase ID: 216902
• Molecular Formular: C29H41NO8
• Molecular Mass: 531.63774
• Monoisotopic Mass: 531.28321728
• SMILES: [C@@]12(C(CC(OC3OC(C(C(C3)O)O)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(O)C(C(O1)C)O
• InChI: InChI=1S/C29H41NO8/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18?,19-,20-,21?,22?,24?,25?,26+,27-,28?,29?/m0/s1
• InChIKey: XLHAHJIHHKLTJD-FQDFIMLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,14S,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-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]heptadecane-2-carbonitrile
• IUPAC Traditional name: (1S,2R,14S,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 164272812
• PubChem CID: 16407069

CALCULATED PROPERTIES

• Acid pKa: 7.1826353
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.252697
• LogD (pH = 7.4): 0.8392641
• Log P: 1.2616147
• Molar Refractivity: 135.1805 cm^3
• Polarizability: 54.10617 Å^3
• Polar Surface Area: 149.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds