2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-methylpentanoic acid

• ChemBase ID: 208091
• Molecular Formular: C31H45NO9
• Molecular Mass: 575.6903
• Monoisotopic Mass: 575.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CC(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C31H45NO9/c1-17(2)13-22(28(38)39)32-25(36)7-8-26(37)41-16-24(35)31(40)12-10-21-20-6-5-18-14-19(33)9-11-29(18,3)27(20)23(34)15-30(21,31)4/h14,17,20-23,27,34,40H,5-13,15-16H2,1-4H3,(H,32,36)(H,38,39)/t20-,21-,22?,23-,27+,29-,30-,31-/m0/s1
• InChIKey: ZVHQVQOJWRLBNC-HRVPQRQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164264001
• PubChem CID: 16402080

CALCULATED PROPERTIES

• Acid pKa: 3.8372095
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.592477
• LogD (pH = 7.4): -0.9861561
• Log P: 2.2587457
• Molar Refractivity: 148.4158 cm^3
• Polarizability: 58.65453 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds