(8S)-6-(3-butoxypropyl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199714
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOCCCC)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O5/c1-4-5-14-37-15-8-13-31-18-26(33)32-24(29(31)34)17-22-20-9-6-7-10-23(20)30-27(22)28(32)21-12-11-19(35-2)16-25(21)36-3/h6-7,9-12,16,24,28,30H,4-5,8,13-15,17-18H2,1-3H3/t24-,28?/m0/s1
• InChIKey: JVSLLIKQPKIZTR-ZZDYIDRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(3-butoxypropyl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255624
• PubChem CID: 16399461

CALCULATED PROPERTIES

• Acid pKa: 15.167787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0376475
• LogD (pH = 7.4): 3.0376475
• Log P: 3.0376475
• Molar Refractivity: 141.0236 cm^3
• Polarizability: 55.739605 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds