2-[(1S,11R,13S,17R,27R,33S,35S,38S)-37-(2-hydroxyethylidene)-14,30-dimethyl-8,14λ4,24,30λ4-tetraazaundecacyclo[25.5.2.211,14.11,8.110,17.02,7.013,17.018,23.030,33.024,35.026,38]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaen-28-ylidene]ethan-1-ol

• ChemBase ID: 129952
• Molecular Formular: C40H46N4O2
• Molecular Mass: 614.81884
• Monoisotopic Mass: 614.36207673
• SMILES: [C@H]12[C@@]34CC[N]1(C)C/C(=C\CO)/[C@H](C1=CN5[C@H]6C(=CN([C@H]31)c1c4cccc1)[C@@H]1C[C@H]3[C@@]6(CC[N]3(C)C/C/1=C\CO)c1c5cccc1)C2
• Canonical SMILES: OC/C=C/1\C[N]2(C)CC[C@]34[C@@H]2C[C@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@@H]1C[C@@H]6[N](CC5)(C/C/1=C\CO)C
• InChI: InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/t27?,28?,35?,36?,37-,38-,39-,40+/m0/s1
• InChIKey: ZBADRGJKRGFNSR-LSAUEDJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,11R,13S,17R,27R,33S,35S,38S)-37-(2-hydroxyethylidene)-14,30-dimethyl-8,14λ^4,24,30λ^4-tetraazaundecacyclo[25.5.2.2^1^1,^1^4.1^1,^8.1^1^0,^1^7.0^2,^7.0^1^3,^1^7.0^1^8,^2^3.0^3^0,^3^3.0^2^4,^3^5.0^2^6,^3^8]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaen-28-ylidene]ethan-1-ol
• IUPAC Traditional name: 2-[(1S,11R,13S,17R,27R,33S,35S,38S)-37-(2-hydroxyethylidene)-14,30-dimethyl-8,14λ^4,24,30λ^4-tetraazaundecacyclo[25.5.2.2^1^1,^1^4.1^1,^8.1^1^0,^1^7.0^2,^7.0^1^3,^1^7.0^1^8,^2^3.0^3^0,^3^3.0^2^4,^3^5.0^2^6,^3^8]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaen-28-ylidene]ethanol
• Synonyms: Toxiferine

Database IDs

• CAS Number: 302-30-7
• PubChem SID: 162224238
• PubChem CID: 71308287; 5281411
• CHEMBL: 231047
• Chemspider ID: 4444760
• Unique Ingredient Identifier: 9M7D9K3OJI
• Wikipedia Title: Toxiferine

CALCULATED PROPERTIES

• Acid pKa: 15.314567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.902721
• LogD (pH = 7.4): -4.9026017
• Log P: -4.9026
• Molar Refractivity: 208.3152 cm^3
• Polarizability: 70.25347 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false