(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(2H3)methyl(6,7,7,7-2H4)hept-2-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 165622
• Molecular Formular: C29H46O2
• Molecular Mass: 426.67434
• Monoisotopic Mass: 426.34978071
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1/C(=C\CCC(C)C)/C)C)OC(=O)C
• Canonical SMILES: CC(CC/C=C(\[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)/C)C
• InChI: InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19,23-27H,7-8,11-18H2,1-6H3/b20-9-/t23-,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: ZIGPUMCZEUYNPF-QIONHRLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(^2H₃)methyl(6,7,7,7-^2H₄)hept-2-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-(^2H₃)methyl(6,7,7,7-^2H₄)hept-2-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: (3β,20E)-Cholesta-5,20(22)-dien-3-ol-d7 3-Acetate; Cholesta-5,20(22)-dien-3β-ol-d7 Acetate; 20-Dehydro Cholesterol-d7 3-Acetate

Database IDs

• PubChem SID: 162259755
• PubChem CID: 71315305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.148435
• LogD (pH = 7.4): 7.148435
• Log P: 7.148435
• Molar Refractivity: 130.618 cm^3
• Polarizability: 51.54375 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D229472

Labelled Cholesterol derivative.

REFERENCES

• Ruan, B., et al.: J. Lipid Res., 38, 2615 (1997)
• Ruan, B., et al.: Steroids, 64, 385 (1997)