2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 209270
• Molecular Formular: C30H41NO9S
• Molecular Mass: 591.71284
• Monoisotopic Mass: 591.2502029
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCSC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO9S/c1-28-11-8-18(32)14-17(28)4-5-19-20-9-12-30(39,29(20,2)15-22(33)26(19)28)23(34)16-40-25(36)7-6-24(35)31-21(27(37)38)10-13-41-3/h14,19-21,26,39H,4-13,15-16H2,1-3H3,(H,31,35)(H,37,38)/t19-,20-,21?,26+,28-,29-,30-/m0/s1
• InChIKey: XACOXEFHYXIAPZ-BZEASVCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164265180
• PubChem CID: 16402691

CALCULATED PROPERTIES

• Acid pKa: 3.7272701
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.26911536
• LogD (pH = 7.4): -1.2527058
• Log P: 2.0415783
• Molar Refractivity: 150.9057 cm^3
• Polarizability: 59.34966 Å^3
• Polar Surface Area: 164.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds