(8S)-6-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196897
• Molecular Formular: C25H19N5O5
• Molecular Mass: 469.44886
• Monoisotopic Mass: 469.13861873
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1oc(cc1)c1cc([N+](=O)[O-])ccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(/N=C/c2ccc(o2)c2cccc(c2)[N+](=O)[O-])CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H19N5O5/c31-24-14-29(26-12-17-8-9-23(35-17)15-4-3-5-16(10-15)30(33)34)25(32)22-11-19-18-6-1-2-7-20(18)27-21(19)13-28(22)24/h1-10,12,22,27H,11,13-14H2/b26-12+/t22-/m0/s1
• InChIKey: WVFNIYRPVXJFKC-ORMFSKTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-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-[(E)-{[5-(3-nitrophenyl)furan-2-yl]methylidene}amino]-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: 164252807
• PubChem CID: 6873727

CALCULATED PROPERTIES

• Acid pKa: 15.227299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7148962
• LogD (pH = 7.4): 2.7148964
• Log P: 2.7148967
• Molar Refractivity: 126.9636 cm^3
• Polarizability: 49.367496 Å^3
• Polar Surface Area: 127.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds