4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[N-(2,2-dimethyloxan-4-yl)carboximidoyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 209289
• Molecular Formular: C30H45NO6
• Molecular Mass: 515.6814
• Monoisotopic Mass: 515.32468817
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)/C=N/C1CC(OCC1)(C)C
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@@]1(CC[C@@H](C2)O)/C=N/C1CCOC(C1)(C)C)O)O
• InChI: InChI=1S/C30H45NO6/c1-26(2)15-20(8-13-37-26)31-18-28-10-4-21(32)16-29(28,34)11-6-24-23(28)5-9-27(3)22(7-12-30(24,27)35)19-14-25(33)36-17-19/h14,18,20-24,32,34-35H,4-13,15-17H2,1-3H3/t20?,21-,22+,23-,24+,27+,28-,29-,30-/m0/s1
• InChIKey: NRDPILNQZQLTHU-BGLFPNMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[N-(2,2-dimethyloxan-4-yl)carboximidoyl]-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: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[N-(2,2-dimethyloxan-4-yl)carboximidoyl]-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: 164265199
• PubChem CID: 16402702

CALCULATED PROPERTIES

• Acid pKa: 7.382155
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.29558906
• LogD (pH = 7.4): 1.2097021
• Log P: 1.2686893
• Molar Refractivity: 140.4032 cm^3
• Polarizability: 55.43632 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds