(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S)-1-oxopropan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 169391
• Molecular Formular: C24H36O3
• Molecular Mass: 372.54084
• Monoisotopic Mass: 372.26644501
• 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@H](C)C=O)C)OC(=O)C
• Canonical SMILES: O=C[C@H]([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
• InChI: InChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3/t15-,18-,19+,20-,21+,22+,23+,24-/m1/s1
• InChIKey: PMIMJUQRBDTHBT-NGWDOLKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S)-1-oxopropan-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-[(2S)-1-oxopropan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: (3β,20S)-3-(Acetyloxy)pregn-5-ene-20-carboxaldehyde; (20S)-3β-Acetoxypregn-5-ene-20-carboxaldehyde; 3β-Acetoxy-22,23-dinorchol-5-en-24-al; 3β-Acetoxybisnor-5-cholen-22-al; (3β,20S)-20-Formyl-3-hydroxy-5-pregnene 3-O-AcetateDiscontinued

Database IDs

• CAS Number: 10211-88-8
• PubChem SID: 162263523
• PubChem CID: 71316943

CALCULATED PROPERTIES

• Acid pKa: 16.085394
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.26583
• LogD (pH = 7.4): 4.26583
• Log P: 4.26583
• Molar Refractivity: 107.5813 cm^3
• Polarizability: 42.612507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer