trisodium (1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis(sulfonatooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl sulfate

• ChemBase ID: 168272
• Molecular Formular: C18H21Na3O12S3
• Molecular Mass: 594.51645
• Monoisotopic Mass: 593.98882196
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OS(=O)(=O)[O-])(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H24O12S3.3Na/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27;;;/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t13-,14-,15+,16-,17+,18+;;;/m1.../s1
• InChIKey: ACUPNXAJMLSZES-NXOIHXQRSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium (1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis(sulfonatooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl sulfate
• IUPAC Traditional name: trisodium (1S,10R,11S,13R,14R,15S)-15-methyl-5,13-bis(sulfonatooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl sulfate
• Synonyms: Estra-1,3,5[10]-triene-3,16,17-triol Tris(hydrogensulfate) Trisodium Salt; Estriol Trisulfate Trisodium Salt

Database IDs

• CAS Number: 100940-55-4
• PubChem SID: 162262404
• PubChem CID: 71316490

CALCULATED PROPERTIES

• Acid pKa: -2.280534
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -4.823924
• LogD (pH = 7.4): -4.8239403
• Log P: 2.305256
• Molar Refractivity: 107.8765 cm^3
• Polarizability: 46.15561 Å^3
• Polar Surface Area: 199.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer