(2S)-2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 199146
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H29NO6S/c1-13-15(8-9-21(27)26-19(24(28)29)10-11-33-3)25(30)32-22-14(2)23-18(12-17(13)22)16-6-4-5-7-20(16)31-23/h12,19H,4-11H2,1-3H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: BAMVZGBODFLIFU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164255056
• PubChem CID: 1754429

CALCULATED PROPERTIES

• Acid pKa: 3.5195289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0780735
• LogD (pH = 7.4): 0.68153006
• Log P: 4.0510025
• Molar Refractivity: 126.8372 cm^3
• Polarizability: 49.690002 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds