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)-3-methylpentanoic acid

• ChemBase ID: 208197
• Molecular Formular: C33H47NO9
• Molecular Mass: 601.72758
• Monoisotopic Mass: 601.32508209
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(CC)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: CCC(C(C(=O)O)NC(=O)CCC(=O)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)C
• InChI: InChI=1S/C33H47NO9/c1-6-19(2)29(30(40)41)34-27(38)9-10-28(39)42-18-26(37)33(43-20(3)35)16-13-25-23-8-7-21-17-22(36)11-14-31(21,4)24(23)12-15-32(25,33)5/h17,19,23-25,29H,6-16,18H2,1-5H3,(H,34,38)(H,40,41)/t19?,23-,24+,25+,29?,31+,32+,33+/m1/s1
• InChIKey: NQOFOEVDLXISMR-TXIHGZRHSA-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)-3-methylpentanoic 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)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164264107
• PubChem CID: 16402128

CALCULATED PROPERTIES

• Acid pKa: 3.8335135
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4167507
• LogD (pH = 7.4): 0.8399171
• Log P: 4.08659
• Molar Refractivity: 155.8978 cm^3
• Polarizability: 61.845993 Å^3
• Polar Surface Area: 153.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds