(1S,2S,4R,5E,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 126199
• Molecular Formular: C40H64N2O2
• Molecular Mass: 604.94836
• Monoisotopic Mass: 604.4967793
• SMILES: C[C@]12[C@@H](CC[C@@H]3[C@@H]1CC[C@@]1(C)[C@H]3CC[C@@H]1O)C/C(=N\N=C/1\[C@H](C)C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3O)C1)/[C@H](C)C2
• Canonical SMILES: C[C@@H]1C[C@@]2(C)[C@H](C/C/1=N\N=C\1/C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]1C)C)CC[C@]1([C@H]4CC[C@@H]1O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C40H64N2O2/c1-23-21-39(5)25(7-9-27-29-11-13-35(43)37(29,3)17-15-31(27)39)19-33(23)41-42-34-20-26-8-10-28-30-12-14-36(44)38(30,4)18-16-32(28)40(26,6)22-24(34)2/h23-32,35-36,43-44H,7-22H2,1-6H3/b41-33+,42-34+/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: BQDZMZRUXNFTQT-KSJDNICASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,5E,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (1S,2S,4R,5E,7S,10R,11S,14S,15S)-5-{2-[(1S,2S,4R,5E,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]hydrazin-1-ylidene}-2,4,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• Synonyms: Bolazine

Database IDs

• CAS Number: 4267-81-6
• PubChem SID: 162220540
• PubChem CID: 9578205; 20055426
• Wikipedia Title: Bolazine

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.9772496
• LogD (pH = 7.4): 7.9772496
• Log P: 7.9772496
• Molar Refractivity: 178.8694 cm^3
• Polarizability: 71.279205 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false