2-(4-{2-[(2R,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212604
• 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)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1[C@H]2CCC2=CC(=O)C=C[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/h8,11,14,19-22,26,33,39H,4-7,9-10,12-13,15-16H2,1-3H3,(H,31,35)(H,37,38)/t19-,20?,21?,22-,26?,28-,29-,30-/m0/s1
• InChIKey: ZRPCKLCAFOLTCA-ZFRRGVPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2R,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(4-{2-[(2R,10S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164268514
• PubChem CID: 16404557

CALCULATED PROPERTIES

• Acid pKa: 3.7272701
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.1185754
• LogD (pH = 7.4): -1.6403965
• Log P: 1.6538875
• Molar Refractivity: 152.9242 cm^3
• Polarizability: 59.641247 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds