disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 168266
• Molecular Formular: C30H44Na2O14
• Molecular Mass: 674.6415
• Monoisotopic Mass: 674.25264465
• 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@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-])C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=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@@H]2O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C30H46O14.2Na/c1-30-9-8-14-13-5-3-12(41-28-22(35)18(31)20(33)24(43-28)26(37)38)10-11(13)2-4-15(14)16(30)6-7-17(30)42-29-23(36)19(32)21(34)25(44-29)27(39)40;;/h11-25,28-29,31-36H,2-10H2,1H3,(H,37,38)(H,39,40);;/q;2*+1/p-2/t11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23+,24-,25-,28+,29+,30-;;/m0../s1
• InChIKey: PGKOSYJHAOIGPB-VEGFJEQESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: disodium (2S,3S,4S,5R,6R)-6-{[(1R,2S,5S,7S,10R,11S,14R,15S)-14-{[(2R,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 5α-Estrane-3β,17α-diol Bis(β-D-glucuronide) Disodium Salt

Database IDs

• PubChem SID: 162262398
• PubChem CID: 71316484

CALCULATED PROPERTIES

• Acid pKa: 3.2855027
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -3.8106658
• LogD (pH = 7.4): -6.690804
• Log P: 0.0025874956
• Molar Refractivity: 166.3917 cm^3
• Polarizability: 59.297283 Å^3
• Polar Surface Area: 238.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale Pink Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E888900

A metabolite of 17β-Nandrolone (N315000).