3-(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)-3-(2,2-dimethyloxan-4-yl)propanoic acid

• ChemBase ID: 209662
• Molecular Formular: C35H51NO10
• Molecular Mass: 645.78014
• Monoisotopic Mass: 645.35129684
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C3CC(OCC3)(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: O=C(NC(C1CCOC(C1)(C)C)CC(=O)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
• InChI: InChI=1S/C35H51NO10/c1-32(2)17-20(11-14-46-32)25(16-29(41)42)36-28(40)7-8-30(43)45-19-27(39)35(44)13-10-24-23-6-5-21-15-22(37)9-12-33(21,3)31(23)26(38)18-34(24,35)4/h15,20,23-26,31,38,44H,5-14,16-19H2,1-4H3,(H,36,40)(H,41,42)/t20?,23-,24-,25?,26-,31+,33-,34-,35-/m0/s1
• InChIKey: KOTAEFGETFAPEM-AGXKVFSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(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)-3-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-(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)-3-(2,2-dimethyloxan-4-yl)propanoic acid

Database IDs

• PubChem SID: 164265572
• PubChem CID: 16402888

CALCULATED PROPERTIES

• Acid pKa: 4.2203255
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.55211395
• LogD (pH = 7.4): -1.1679422
• Log P: 1.8515897
• Molar Refractivity: 166.9684 cm^3
• Polarizability: 65.99306 Å^3
• Polar Surface Area: 176.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds