(1S,10R,11S,13R,14R,15S)-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,13,14-triol

• ChemBase ID: 143629
• Molecular Formular: C18H24O3
• Molecular Mass: 291.35932451
• Monoisotopic Mass: 291.18260914
• SMILES: C[C@]12CC[C@@H]3c4c[13cH][13c]([13cH]c4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O
• Canonical SMILES: O[13c]1[13cH]cc2c([13cH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
• InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i3+1,8+1,11+1
• InChIKey: PROQIPRRNZUXQM-FDFADMNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13R,14R,15S)-15-methyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,13,14-triol
• IUPAC Traditional name: (1S,10R,11S,13R,14R,15S)-15-methyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,13,14-triol
• Synonyms: 16-α-Hydroxyestradiol-2,3,4-13C3; Estriol-2,3,4-13C3; 16-α-羟雌甾二醇-2,3,4-13C3; 雌三醇-2,3,4-13C3

Database IDs

• CAS Number: 1255639-56-5
• MDL Number: MFCD17015263
• PubChem SID: 162237847
• PubChem CID: 71311007

CALCULATED PROPERTIES

• Acid pKa: 10.326835
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6705914
• LogD (pH = 7.4): 2.6700869
• Log P: 2.6705978
• Molar Refractivity: 81.2662 cm^3
• Polarizability: 31.925823 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280-282 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60-61-40
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H351-H360
• GHS Precautionary statements: P201-P281-P308 + P313
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 291.33 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C15H24O3

DETAILS

Sigma Aldrich - 731668

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.