(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-diene

• ChemBase ID: 134368
• Molecular Formular: C27H44
• Molecular Mass: 368.63826
• Monoisotopic Mass: 368.34430141
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CCC=C2)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2)C)C
• InChI: InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: RLHIRZFWJBOHHD-HKQCOZBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-diene
• IUPAC Traditional name: cholesta-3,5-diene
• Synonyms: Cholesta-3,5-diene; 胆甾-3,5-二烯

Database IDs

• CAS Number: 747-90-0
• EC Number: 212-021-4
• MDL Number: MFCD00009939
• PubChem SID: 24892827; 162228644
• PubChem CID: 92835

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.137686
• LogD (pH = 7.4): 8.137686
• Log P: 8.137686
• Molar Refractivity: 120.0636 cm^3
• Polarizability: 47.174835 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)
• Optical Rotation: [α]25/D -119°, c = 1 in chloroform

Safety Information

• RTECS: FZ5600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~95%; 95%
• Empirical Formula (Hill Notation): C27H44