methyl 1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 187360
• Molecular Formular: C29H41NO7
• Molecular Mass: 515.63834
• Monoisotopic Mass: 515.28830266
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CCC(=O)OC1[C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C29H41NO7/c1-28-12-10-18(31)14-17(28)4-5-20-21-6-7-24(29(21,2)13-11-22(20)28)37-26(34)9-8-25(33)30-16-19(32)15-23(30)27(35)36-3/h14,19-24,32H,4-13,15-16H2,1-3H3/t19?,20?,21?,22?,23?,24?,28-,29-/m0/s1
• InChIKey: IZJKGRBRKWWWLE-JQTYPMQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)-4-hydroxypyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164243270
• PubChem CID: 16396805

CALCULATED PROPERTIES

• Acid pKa: 14.794693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3657544
• LogD (pH = 7.4): 2.3657544
• Log P: 2.3657544
• Molar Refractivity: 135.5481 cm^3
• Polarizability: 53.746906 Å^3
• Polar Surface Area: 110.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds