4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]butanoic acid

• ChemBase ID: 212863
• Molecular Formular: C35H51N3O11
• Molecular Mass: 689.79294
• Monoisotopic Mass: 689.35235947
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)CCC(=O)N)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H51N3O11/c1-18(2)30(31(45)37-23(32(46)47)7-8-26(36)42)38-27(43)9-10-28(44)49-17-25(41)35(48)14-12-22-21-6-5-19-15-20(39)11-13-33(19,3)29(21)24(40)16-34(22,35)4/h15,18,21-24,29-30,40,48H,5-14,16-17H2,1-4H3,(H2,36,42)(H,37,45)(H,38,43)(H,46,47)/t21?,22?,23?,24?,29?,30?,33-,34-,35-/m0/s1
• InChIKey: OIKRAKPYDRLIKA-CJUAPRFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]butanoic acid

Database IDs

• PubChem SID: 164268773
• PubChem CID: 16404709

CALCULATED PROPERTIES

• Acid pKa: 3.8889503
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.4208375
• LogD (pH = 7.4): -3.0237586
• Log P: 0.1955185
• Molar Refractivity: 173.6478 cm^3
• Polarizability: 68.536896 Å^3
• Polar Surface Area: 239.49 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds