(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-2,15-dimethyl-4-(morpholin-4-yl)-13-(pyrrolidin-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

• ChemBase ID: 293529
• Molecular Formular: C27H46N2O3
• Molecular Mass: 446.66574
• Monoisotopic Mass: 446.35084334
• SMILES: C[C@@]12[C@@H](O)[C@@H](N3CCCC3)C[C@H]1[C@@H]1CC[C@H]3C[C@H](O)[C@@H](N4CCOCC4)C[C@]3(C)[C@H]1CC2
• Canonical SMILES: O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCOCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1O)N1CCCC1)C
• InChI: InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: YKHDYPFPUAWBIW-QJRNWJQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-2,15-dimethyl-4-(morpholin-4-yl)-13-(pyrrolidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• IUPAC Traditional name: (1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-2,15-dimethyl-4-(morpholin-4-yl)-13-(pyrrolidin-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• Synonyms: (2b,3a,5a,16b,17b)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

Database IDs

• CAS Number: 119302-20-4
• MDL Number: MFCD09833551
• PubChem SID: 180679060
• PubChem CID: 16063873

CALCULATED PROPERTIES

• Acid pKa: 14.00371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2465136
• LogD (pH = 7.4): -0.7917967
• Log P: 2.6587398
• Molar Refractivity: 127.4233 cm^3
• Polarizability: 51.068386 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%