(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-5-one

• ChemBase ID: 109838
• Molecular Formular: C27H46O
• Molecular Mass: 386.65354
• Monoisotopic Mass: 386.35486609
• SMILES: O=C1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)C)C
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: PESKGJQREUXSRR-UXIWKSIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-5-one; (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: coprostanone
• Synonyms: CHOLESTAN-3-ONE; 3-Keto-5α-cholestane; 5α-Cholestan-3-one; 5alpha-Cholestan-3-one; 5-α-胆甾烷-3-酮

Database IDs

• CAS Number: 566-88-1
• MDL Number: MFCD00065901
• Beilstein Number: 2625580
• PubChem SID: 162096312; 24893027
• PubChem CID: 92128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.7259693
• LogD (pH = 7.4): 7.7259693
• Log P: 7.7259693
• Molar Refractivity: 118.7384 cm^3
• Polarizability: 47.661774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 128-130 °C(lit.); 128-132°C
• Optical Rotation: +43 (c=1 in chloroform)

Safety Information

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

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212762

MP Biomedicals Rare Chemical collection