methyl (1S,2S,3R,13S)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate

• ChemBase ID: 219996
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: N12[C@H]([C@@H](Cc3c1ccc([N+](=O)[O-])c3)C(=O)OC)[C@@H]1Cn3c([C@H](C2)C1)cccc3=O
• Canonical SMILES: COC(=O)[C@@H]1Cc2cc(ccc2N2[C@H]1[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C21H21N3O5/c1-29-21(26)16-9-12-8-15(24(27)28)5-6-18(12)23-10-13-7-14(20(16)23)11-22-17(13)3-2-4-19(22)25/h2-6,8,13-14,16,20H,7,9-11H2,1H3/t13?,14?,16-,20+/m1/s1
• InChIKey: KHRSDZOKKQCASB-VHCLKTQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,3R,13S)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^4,^1^9]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate
• IUPAC Traditional name: methyl (1S,2S,3R,13S)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.0^2,^1^1.0^5,^1^0.0^1^4,^1^9]henicosa-5(10),6,8,14,16-pentaene-3-carboxylate

Database IDs

• PubChem SID: 164275906
• PubChem CID: 25427669

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0030684
• LogD (pH = 7.4): 2.003069
• Log P: 2.003069
• Molar Refractivity: 108.482 cm^3
• Polarizability: 39.58832 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds