(2R)-3-(benzylsulfanyl)-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)propanoic acid

• ChemBase ID: 199290
• Molecular Formular: C30H31NO6S
• Molecular Mass: 533.63524
• Monoisotopic Mass: 533.18720872
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C30H31NO6S/c1-17-20(12-13-26(32)31-24(29(33)34)16-38-15-19-8-4-3-5-9-19)30(35)37-27-18(2)28-23(14-22(17)27)21-10-6-7-11-25(21)36-28/h3-5,8-9,14,24H,6-7,10-13,15-16H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: KQXAXHRHXDYQDJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-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)propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-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)propanoic acid

Database IDs

• PubChem SID: 164255200
• PubChem CID: 1754868

CALCULATED PROPERTIES

• Acid pKa: 3.588294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5491664
• LogD (pH = 7.4): 2.108736
• Log P: 5.45583
• Molar Refractivity: 146.7876 cm^3
• Polarizability: 57.42873 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds