(1S)-2-[(25-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-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]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 203563
• Molecular Formular: C44H54N2O14S2
• Molecular Mass: 899.03456
• Monoisotopic Mass: 898.30164642
• SMILES: S(=O)(=O)(N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)c1cc2c(OCCOCCOc3c(cc(S(=O)(=O)N4[C@H](c5c(cc(c(c5)OC)OC)CC4)C)cc3)OCCOCCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)S(=O)(=O)c1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)ccc(c1)S(=O)(=O)N1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C44H54N2O14S2/c1-29-35-27-41(53-5)39(51-3)23-31(35)11-13-45(29)61(47,48)33-7-9-37-43(25-33)59-21-17-56-18-22-60-44-26-34(8-10-38(44)58-20-16-55-15-19-57-37)62(49,50)46-14-12-32-24-40(52-4)42(54-6)28-36(32)30(46)2/h7-10,23-30H,11-22H2,1-6H3/t29-,30-/m0/s1
• InChIKey: CMLFXLQIXVGGKS-KYJUHHDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-[(25-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-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]-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-2-{25-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-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}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164259473
• PubChem CID: 16400800

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 4.7167597
• LogD (pH = 7.4): 4.7167597
• Log P: 4.7167597
• Molar Refractivity: 230.5552 cm^3
• Polarizability: 91.21849 Å^3
• Polar Surface Area: 167.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds