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)acetic acid

• ChemBase ID: 208995
• Molecular Formular: C29H39NO9
• Molecular Mass: 545.62126
• Monoisotopic Mass: 545.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(=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)NCC(=O)O
• InChI: InChI=1S/C29H39NO9/c1-17(31)39-29(23(33)16-38-26(37)7-6-24(34)30-15-25(35)36)13-10-22-20-5-4-18-14-19(32)8-11-27(18,2)21(20)9-12-28(22,29)3/h14,20-22H,4-13,15-16H2,1-3H3,(H,30,34)(H,35,36)/t20-,21+,22+,27+,28+,29+/m1/s1
• InChIKey: ZTNURFNXCRKDQE-XOAARHKISA-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)acetic acid
• IUPAC Traditional name: (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)acetic acid

Database IDs

• PubChem SID: 164264905
• PubChem CID: 16402539

CALCULATED PROPERTIES

• Acid pKa: 3.5232801
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.21647765
• LogD (pH = 7.4): -1.18254
• Log P: 2.1857615
• Molar Refractivity: 137.8073 cm^3
• Polarizability: 54.52532 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