(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene

• ChemBase ID: 174316
• Molecular Formular: C26H40N2O2
• Molecular Mass: 412.608
• Monoisotopic Mass: 412.30897853
• SMILES: C1[C@]2([C@H](Cc3c1cn[nH]3)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(OC1CCCCO1)C)C)C
• Canonical SMILES: C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)OC1CCCCO1)C
• InChI: InChI=1S/C26H40N2O2/c1-24-15-17-16-27-28-22(17)14-18(24)7-8-19-20(24)9-11-25(2)21(19)10-12-26(25,3)30-23-6-4-5-13-29-23/h16,18-21,23H,4-15H2,1-3H3,(H,27,28)/t18-,19+,20-,21-,23?,24-,25-,26-/m0/s1
• InChIKey: PRHDHXHSTQFNJQ-QWWLMGIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• IUPAC Traditional name: (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• Synonyms: (5α,17β)-17-Methyl-17-[(tetrahydro-2H-pyran-2-yl)oxy]-2'H-androst-2-eno[3,2-c]pyrazole; 17-Methyl Prostanozol

Database IDs

• PubChem SID: 164230226
• PubChem CID: 71750602

CALCULATED PROPERTIES

• Acid pKa: 15.504109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2407494
• LogD (pH = 7.4): 5.241107
• Log P: 5.2411113
• Molar Refractivity: 120.0377 cm^3
• Polarizability: 47.07531 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Benzene; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 196-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M326530

Prostanozol (P838700) derivative.