(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl dodecanoate

• ChemBase ID: 132185
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C
• Canonical SMILES: CCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C30H48O3/c1-3-4-5-6-7-8-9-10-11-12-29(32)33-28-18-17-27-26-15-13-22-21-23(31)14-16-24(22)25(26)19-20-30(27,28)2/h21,24-28H,3-20H2,1-2H3/t24-,25+,26+,27-,28-,30-/m0/s1
• InChIKey: OXXNTXVXBWLYQE-PVHICTMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl dodecanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl dodecanoate
• Synonyms: 19-Nortestosterone 17-dodecanoate; 十二酸诺龙; 月桂酸诺龙; 19-去甲睾酮 17-十二酸酯

Database IDs

• CAS Number: 26490-31-3
• EC Number: 247-739-7
• PubChem SID: 162226462
• PubChem CID: 94371

CALCULATED PROPERTIES

• Acid pKa: 19.278885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.208156
• LogD (pH = 7.4): 8.208156
• Log P: 8.208156
• Molar Refractivity: 135.1421 cm^3
• Polarizability: 53.673374 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Drug Control: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C