(1S,2S,7R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 131524
• Molecular Formular: C19H32
• Molecular Mass: 260.45738
• Monoisotopic Mass: 260.25040102
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@@]3([C@H]1CC2)C
• Canonical SMILES: C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
• InChI: InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1
• InChIKey: QZLYKIGBANMMBK-UGCZWRCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: 5α-androstane
• Synonyms: Etioallocholane; 5α-Androstane

Database IDs

• CAS Number: 438-22-2
• EC Number: 207-116-2
• MDL Number: MFCD00067600
• PubChem SID: 162225802; 24890466
• PubChem CID: 94144

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.821286
• LogD (pH = 7.4): 5.821286
• Log P: 5.821286
• Molar Refractivity: 81.4462 cm^3
• Polarizability: 32.863396 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Pharmacology Properties

• Gene Information: human ... UGT1A4(54657)

DETAILS

Sigma Aldrich - A0887

Other Notes
Serves as the parent steroid skeleton for all androgens, but the hydrocarbon itself is not naturally occurring.