4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid

• ChemBase ID: 209691
• Molecular Formular: C35H45NO8
• Molecular Mass: 607.7337
• Monoisotopic Mass: 607.31451741
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C35H45NO8/c1-33-15-12-25(37)19-24(33)8-9-26-27(33)13-16-34(2)28(26)14-17-35(34,43)29(38)21-44-32(42)11-10-30(39)36-20-23(18-31(40)41)22-6-4-3-5-7-22/h3-7,19,23,26-28,43H,8-18,20-21H2,1-2H3,(H,36,39)(H,40,41)/t23?,26-,27+,28+,33+,34+,35+/m1/s1
• InChIKey: QYFJLFPMQBZNPI-XMIRPZQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid
• IUPAC Traditional name: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164265601
• PubChem CID: 16402903

CALCULATED PROPERTIES

• Acid pKa: 4.240375
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4885337
• LogD (pH = 7.4): 0.7635003
• Log P: 3.7690868
• Molar Refractivity: 162.6768 cm^3
• Polarizability: 63.872818 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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