2-(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)propanoic acid

• ChemBase ID: 210740
• Molecular Formular: C30H41NO9
• Molecular Mass: 559.64784
• Monoisotopic Mass: 559.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C)(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)NC(C(=O)O)C
• InChI: InChI=1S/C30H41NO9/c1-17(27(37)38)31-25(35)7-8-26(36)39-16-24(34)30(40-18(2)32)14-11-23-21-6-5-19-15-20(33)9-12-28(19,3)22(21)10-13-29(23,30)4/h15,17,21-23H,5-14,16H2,1-4H3,(H,31,35)(H,37,38)/t17?,21-,22+,23+,28+,29+,30+/m1/s1
• InChIKey: MFOLAQXDHNHVHI-WYMBHWGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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)propanoic acid
• IUPAC Traditional name: 2-(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)propanoic acid

Database IDs

• PubChem SID: 164266650
• PubChem CID: 16403464

CALCULATED PROPERTIES

• Acid pKa: 3.58687
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8465023
• LogD (pH = 7.4): -0.5930508
• Log P: 2.754526
• Molar Refractivity: 142.3012 cm^3
• Polarizability: 56.354134 Å^3
• Polar Surface Area: 153.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds