5-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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: 209997
• Molecular Formular: C32H45NO9
• Molecular Mass: 587.701
• Monoisotopic Mass: 587.30943203
• 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)OC(=O)C)C
• Canonical SMILES: O=C(OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C)CCC(=O)NCCCCC(=O)O
• InChI: InChI=1S/C32H45NO9/c1-20(34)42-32(26(36)19-41-29(40)10-9-27(37)33-17-5-4-6-28(38)39)16-13-25-23-8-7-21-18-22(35)11-14-30(21,2)24(23)12-15-31(25,32)3/h18,23-25H,4-17,19H2,1-3H3,(H,33,37)(H,38,39)/t23-,24+,25+,30+,31+,32+/m1/s1
• InChIKey: RGRCGXGAKBKPIJ-HYXVBSEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-(acetyloxy)-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: 164265907
• PubChem CID: 16403061

CALCULATED PROPERTIES

• Acid pKa: 4.5326657
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1453917
• LogD (pH = 7.4): 0.3736218
• Log P: 3.1560042
• Molar Refractivity: 151.8627 cm^3
• Polarizability: 60.01454 Å^3
• Polar Surface Area: 153.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds