(1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol hydrate

• ChemBase ID: 137186
• Molecular Formular: C19H34O3
• Molecular Mass: 310.47146
• Monoisotopic Mass: 310.25079495
• SMILES: CC12CCC(C[C@@H]1CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2O)C)O.O
• Canonical SMILES: OC1CCC2([C@H](C1)CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2O)C)C.O
• InChI: InChI=1S/C19H32O2.H2O/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h12-17,20-21H,3-11H2,1-2H3;1H2/t12-,13?,14-,15-,16-,17?,18?,19?;/m0./s1
• InChIKey: IOIXDBPGNHNGOY-VBJNGQJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol hydrate
• IUPAC Traditional name: (1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol hydrate
• Synonyms: 5α-Androstane-3β,17β-diol hydrate; 5α-雄甾烷-3β,17β-二醇 水合物

Database IDs

• CAS Number: 42366-37-0
• MDL Number: MFCD00150751
• PubChem SID: 162231451
• PubChem CID: 71310033

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2037566
• LogD (pH = 7.4): 3.2037568
• Log P: 3.2037568
• Molar Refractivity: 84.6312 cm^3
• Polarizability: 34.047752 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Drug Control: USDEA Schedule IIIN; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H32O2 · xH2O