(1S,10R,11S,14S,15S)-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 141704
• Molecular Formular: C19H26O3
• Molecular Mass: 303.40059484
• Monoisotopic Mass: 303.19154953
• SMILES: C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1/i2+1
• InChIKey: CQOQDQWUFQDJMK-YKNJAOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-4-(^1^3C)methoxy-15-methyltetracyclo[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)-4-(^1^3C)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: 1,3,5(10)-Estratriene-2,3,17-triol 2-methyl-13C,d3-ether; 2,3,17β-Trihydroxy-1,3,5(10)-estratriene-2-methyl-13C,d3-ether; 2-Hydroxyestradiol 2-methyl-13C,d3-ether; 3,17β-Dihydroxy-2-methoxy-13C,d3-1,3,5(10)-estratriene; 2-Methoxy-13C,d3-estradiol; 1,3,5(10)-雌甾三烯-2,3,17-三醇 2-甲醚-13C,d3; 2,3,17β-三羟基-1,3,5(10)-雌甾三烯-2-甲醚-13C,d3; 2-羟雌甾二醇 2-甲醚-13C,d3; 3,17β-二羟基-2-甲氧基-13C,d3-1,3,5(10)-雌甾三烯; 2-甲氧基-13C,d3-雌二醇

Database IDs

• CAS Number: 1217470-09-1
• MDL Number: MFCD11656125
• PubChem SID: 162235938
• PubChem CID: 71310684

CALCULATED PROPERTIES

• Acid pKa: 10.290903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.587823
• LogD (pH = 7.4): 3.5872755
• Log P: 3.58783
• Molar Refractivity: 86.3679 cm^3
• Polarizability: 33.824192 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-46-60-61-23/24/25-36/37/38-48
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H335-H350-H360
• GHS Precautionary statements: P201-P261-P280-P301 + P310-P305 + P351 + P338-P311
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 306.37 by atom % calculation
• Empirical Formula (Hill Notation): 13CC18D3H23O3

DETAILS

Sigma Aldrich - 705829

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.