(1S,10R,11S,14S,15S)-4-methoxy-15-methyl(3,6,13,13,14-2H5)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 136120
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: c1c2c(cc(c1O)OC)[C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3O)C
• Canonical SMILES: COc1cc2c(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
• InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-4-methoxy-15-methyl(3,6,13,13,14-^2H₅)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)-4-methoxy-15-methyl(3,6,13,13,14-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: 2-Methoxy-17β-estradiol-1,4,16,16,17-d5; 2-Methoxy-17beta-estradiol-1,4,16,16,17-d5; 2-甲氧雌二醇-1,4,16,16,17-d5; 2-甲氧基-17β-雌二醇-1,4,16,16,17-d5

Database IDs

• MDL Number: MFCD01861642
• PubChem SID: 162230391
• PubChem CID: 71309608

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: 33.83749 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 301.37 by atom % calculation
• Empirical Formula (Hill Notation): C19D5H15O3

DETAILS

Sigma Aldrich - 614076

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.