N-(3-hydroxypropyl)-3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide

• ChemBase ID: 213898
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-13-14(7-8-21(25)23-9-4-10-24)22(26)28-19-12-20-17(11-16(13)19)15-5-2-3-6-18(15)27-20/h11-12,24H,2-10H2,1H3,(H,23,25)
• InChIKey: BNZJYRQCBFOUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-3-{7-methyl-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}propanamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-3-{7-methyl-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}propanamide

Database IDs

• PubChem SID: 164269808
• PubChem CID: 4869103

CALCULATED PROPERTIES

• Acid pKa: 15.033898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2092617
• LogD (pH = 7.4): 2.2092626
• Log P: 2.2092626
• Molar Refractivity: 105.2865 cm^3
• Polarizability: 41.27456 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds