5-(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)pentanoic acid

• ChemBase ID: 208876
• Molecular Formular: C30H43NO8
• Molecular Mass: 545.66432
• Monoisotopic Mass: 545.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCC(=O)O)(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)NCCCCC(=O)O
• InChI: InChI=1S/C30H43NO8/c1-28-13-10-20(32)17-19(28)6-7-21-22(28)11-14-29(2)23(21)12-15-30(29,38)24(33)18-39-27(37)9-8-25(34)31-16-4-3-5-26(35)36/h17,21-23,38H,3-16,18H2,1-2H3,(H,31,34)(H,35,36)/t21-,22+,23+,28+,29+,30+/m1/s1
• InChIKey: BJRRFTKAVGEEBA-XNXALLCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(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)pentanoic acid
• IUPAC Traditional name: 5-(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)pentanoic acid

Database IDs

• PubChem SID: 164264786
• PubChem CID: 16402477

CALCULATED PROPERTIES

• Acid pKa: 4.5326657
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7042662
• LogD (pH = 7.4): -0.06750625
• Log P: 2.7148788
• Molar Refractivity: 142.7112 cm^3
• Polarizability: 56.164116 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds