(1R,9R)-11-[(25-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 191525
• Molecular Formular: C42H48N4O12S2
• Molecular Mass: 864.98012
• Monoisotopic Mass: 864.271015
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1cc2c(OCCOCCOc3c(cc(S(=O)(=O)N4C[C@H]5c6n(c(=O)ccc6)C[C@@H](C4)C5)cc3)OCCOCCO2)cc1
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)S(=O)(=O)c1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)ccc(c1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C42H48N4O12S2/c47-41-5-1-3-35-31-19-29(25-45(35)41)23-43(27-31)59(49,50)33-7-9-37-39(21-33)57-17-13-54-14-18-58-40-22-34(8-10-38(40)56-16-12-53-11-15-55-37)60(51,52)44-24-30-20-32(28-44)36-4-2-6-42(48)46(36)26-30/h1-10,21-22,29-32H,11-20,23-28H2/t29-,30?,31?,32+/m0/s1
• InChIKey: IMVHYSWWBHTDEG-HWOXFOCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[(25-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-{25-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-ylsulfonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164247435
• PubChem CID: 16397675

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.8116211
• LogD (pH = 7.4): 0.8116212
• Log P: 0.8116212
• Molar Refractivity: 224.4902 cm^3
• Polarizability: 86.32839 Å^3
• Polar Surface Area: 170.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds