3-carbamoyl-2-(4-{2-[(2R,14R,15S)-14-hydroxy-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: 194997
• Molecular Formular: C29H40N2O9
• Molecular Mass: 560.6359
• Monoisotopic Mass: 560.27338087
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)N)C(=O)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)N)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H40N2O9/c1-27-10-7-17(32)13-16(27)3-4-18-19(27)8-11-28(2)20(18)9-12-29(28,39)22(33)15-40-25(36)6-5-24(35)31-21(26(37)38)14-23(30)34/h13,18-21,39H,3-12,14-15H2,1-2H3,(H2,30,34)(H,31,35)(H,37,38)/t18?,19?,20?,21?,27-,28-,29-/m0/s1
• InChIKey: CGAKIHUDGZMGAF-WVJMZMHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-(4-{2-[(2R,14R,15S)-14-hydroxy-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: 3-carbamoyl-2-(4-{2-[(2R,14R,15S)-14-hydroxy-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: 164250907
• PubChem CID: 42648579

CALCULATED PROPERTIES

• Acid pKa: 3.473159
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1528214
• LogD (pH = 7.4): -2.5185866
• Log P: 0.86464584
• Molar Refractivity: 141.0073 cm^3
• Polarizability: 55.614574 Å^3
• Polar Surface Area: 190.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds