(1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

• ChemBase ID: 127762
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC1=Cc2c(C[C@]31C)cn[nH]2
• Canonical SMILES: C[C@]12Cc3cn[nH]c3C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1
• InChIKey: OIIHTRLQCQVVQC-OBQKJFGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,9-trien-17-ol
• IUPAC Traditional name: hydroxystenozole
• Synonyms: Hydroxystenozole

Database IDs

• CAS Number: 19120-01-5
• PubChem SID: 162222080
• PubChem CID: 238684
• Chemspider ID: 208502
• Wikipedia Title: Hydroxystenozole

CALCULATED PROPERTIES

• Acid pKa: 14.702467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.530281
• LogD (pH = 7.4): 3.5304437
• Log P: 3.5304456
• Molar Refractivity: 97.949 cm^3
• Polarizability: 37.7471 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true