2-[2-(4-{2-[(2R,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)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 213316
• Molecular Formular: C33H46N2O10S
• Molecular Mass: 662.79074
• Monoisotopic Mass: 662.28731668
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCSC)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C33H46N2O10S/c1-18(29(41)35-23(30(42)43)11-14-46-4)34-26(39)7-8-27(40)45-17-25(38)33(44)13-10-22-21-6-5-19-15-20(36)9-12-31(19,2)28(21)24(37)16-32(22,33)3/h15,18,21-23,28,44H,5-14,16-17H2,1-4H3,(H,34,39)(H,35,41)(H,42,43)/t18?,21?,22?,23?,28?,31-,32-,33-/m0/s1
• InChIKey: CSXOSSFEQCYOIV-FELKVYQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{2-[(2R,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)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[2-(4-{2-[(2R,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)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269226
• PubChem CID: 16404988

CALCULATED PROPERTIES

• Acid pKa: 3.9298809
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.07184909
• LogD (pH = 7.4): -1.6928455
• Log P: 1.5050592
• Molar Refractivity: 168.2031 cm^3
• Polarizability: 66.11938 Å^3
• Polar Surface Area: 193.24 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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