methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}oxane-2-carboxylate

• ChemBase ID: 168268
• Molecular Formular: C31H46O11
• Molecular Mass: 594.69034
• Monoisotopic Mass: 594.30401229
• SMILES: C1C[C@@H](C[C@H]2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2CC[C@H]3[C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@H]3O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H46O11/c1-15(32)38-25-26(39-16(2)33)28(40-17(3)34)30(42-27(25)29(36)37-5)41-19-7-9-20-18(14-19)6-8-22-21(20)12-13-31(4)23(22)10-11-24(31)35/h18-28,30,35H,6-14H2,1-5H3/t18-,19-,20-,21+,22+,23-,24+,25-,26-,27-,28+,30+,31-/m0/s1
• InChIKey: YSYZPLFFQVTDDY-ANGAYTRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}oxane-2-carboxylate
• Synonyms: 5α-Estrane-3β,17α-diol 3-tri-O-Acetyl-β-D-glucuronide Methyl Ester

Database IDs

• PubChem SID: 162262400
• PubChem CID: 71316487

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9224188
• LogD (pH = 7.4): 2.9224188
• Log P: 2.9224188
• Molar Refractivity: 144.6604 cm^3
• Polarizability: 59.422832 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E888910

A protected metabolite of 17β-Nandrolone (N315000).