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

• ChemBase ID: 143000
• Molecular Formular: C18H24O2
• Molecular Mass: 275.35992451
• Monoisotopic Mass: 275.18769452
• SMILES: C[C@]12CC[C@@H]3c4c[13cH][13c]([13cH]c4CC[C@H]3[C@@H]1CC[C@@H]2O)O
• Canonical SMILES: O[13c]1[13cH]cc2c([13cH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3+1,10+1,12+1
• InChIKey: VOXZDWNPVJITMN-CLMZCXLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,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-5,14-diol
• IUPAC Traditional name: (1S,10R,11S,14S,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-5,14-diol
• Synonyms: 1,3,5-Estratriene-3-17β-diol-13C3; 17β-Estradiol-2,3,4-13C3; 1,3,5-雌甾三烯-3-17β-二醇-13C3; 17β-雌二醇-2,3,4-13C3

Database IDs

• CAS Number: 1261254-48-1
• MDL Number: MFCD15144881
• PubChem SID: 162237226
• PubChem CID: 71310840

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7454948
• LogD (pH = 7.4): 3.7449908
• Log P: 3.7455013
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 31.30958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 275.33 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C15H24O2

DETAILS

Sigma Aldrich - 719552

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.