(2S,3R)-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)-3-methylpentanoic acid

• ChemBase ID: 201423
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C26H31NO6/c1-5-13(2)22(25(29)30)27-21(28)11-10-16-14(3)18-12-19-17-8-6-7-9-20(17)32-24(19)15(4)23(18)33-26(16)31/h12-13,22H,5-11H2,1-4H3,(H,27,28)(H,29,30)/t13-,22+/m1/s1
• InChIKey: DPIMMPIMQIETGR-DMZKTXOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-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)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-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)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164257333
• PubChem CID: 1759886

CALCULATED PROPERTIES

• Acid pKa: 3.6030095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8391242
• LogD (pH = 7.4): 1.38963
• Log P: 4.731638
• Molar Refractivity: 123.3451 cm^3
• Polarizability: 48.46401 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds