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

• ChemBase ID: 293530
• Molecular Formular: C29H48N2O4
• Molecular Mass: 488.70242
• Monoisotopic Mass: 488.36140803
• SMILES: C[C@@]12[C@@H](OC(=O)C)[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: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](N1CCOCC1)[C@H](C2)O)N1CCCC1
• InChI: InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: YBZSVMDKHBRYNB-RIQJFVKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119302-24-8
• MDL Number: MFCD09833552
• PubChem SID: 180679061
• PubChem CID: 16064933

CALCULATED PROPERTIES

• Acid pKa: 14.585378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7597563
• LogD (pH = 7.4): 0.090758346
• Log P: 3.0998652
• Molar Refractivity: 136.5748 cm^3
• Polarizability: 54.89821 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%