5-[(1S,2R,14R,15R)-2-[(1E)-(butylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 185415
• Molecular Formular: C27H41NO5
• Molecular Mass: 459.61814
• Monoisotopic Mass: 459.29847342
• SMILES: C12([C@@]([C@H](C3OC(=O)C=C3)CC2)(CC[C@@H]2[C@@]3(C(CC(CC3)O)(CCC12)O)/C=N/CCCC)C)O
• Canonical SMILES: CCCC/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1C=CC(=O)O1)C)O
• InChI: InChI=1S/C27H41NO5/c1-3-4-15-28-17-25-12-7-18(29)16-26(25,31)13-9-20-19(25)8-11-24(2)21(10-14-27(20,24)32)22-5-6-23(30)33-22/h5-6,17-22,29,31-32H,3-4,7-16H2,1-2H3/b28-17+/t18?,19-,20?,21-,22?,24+,25-,26?,27?/m0/s1
• InChIKey: GUUQBVHAKHDDDB-BCJSKJLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,2R,14R,15R)-2-[(1E)-(butylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 5-[(1S,2R,14R,15R)-2-[(1E)-(butylimino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164241325
• PubChem CID: 16396279

CALCULATED PROPERTIES

• Acid pKa: 7.903533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67134744
• LogD (pH = 7.4): 2.1351082
• Log P: 2.0707679
• Molar Refractivity: 126.7271 cm^3
• Polarizability: 49.93616 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds