(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

• ChemBase ID: 153605
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)O)C)C1)C
• InChI: InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1
• InChIKey: WRWBCPJQPDHXTJ-DTMQFJJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• IUPAC Traditional name: methandriol
• Synonyms: 3β,17β-Dihydroxy-17α-methyl-5-androstene; Methandriol; Methylandrostenediol; 17α-Methyl-5-androstene-3β,17β-diol; 3β,17β-二羟基-17α-甲基-5-雄甾烯; 甲基雄烯二醇; 美雄醇; 17α-甲基-5-雄甾烯-3β,17β-二醇

Database IDs

• EC Number: 208-301-0
• PubChem SID: 162247744
• PubChem CID: 229021

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0787537
• LogD (pH = 7.4): 3.078754
• Log P: 3.078754
• Molar Refractivity: 90.1194 cm^3
• Polarizability: 35.651917 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BV8100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 16-23-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-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 IIIN; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Empirical Formula (Hill Notation): C20H32O2