methyl 4-[(8S)-6-[3-(dibutylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 211755
• Molecular Formular: C33H42N4O4
• Molecular Mass: 558.71098
• Monoisotopic Mass: 558.32060584
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(CCCC)CCCC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCCCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2)CCCC
• InChI: InChI=1S/C33H42N4O4/c1-4-6-17-35(18-7-5-2)19-10-20-36-22-29(38)37-28(32(36)39)21-26-25-11-8-9-12-27(25)34-30(26)31(37)23-13-15-24(16-14-23)33(40)41-3/h8-9,11-16,28,31,34H,4-7,10,17-22H2,1-3H3/t28-,31?/m0/s1
• InChIKey: SUQHXKMDSNDPML-NPHAVVRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[3-(dibutylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-[3-(dibutylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164267665
• PubChem CID: 16404053

CALCULATED PROPERTIES

• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 15.169952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2635542
• LogD (pH = 7.4): 1.9017417
• Log P: 4.745986
• Molar Refractivity: 160.9717 cm^3
• Polarizability: 63.33119 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds