(2S)-2-[(1S,2R,5S,10S,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]propanal

• ChemBase ID: 169390
• Molecular Formular: C22H34O2
• Molecular Mass: 330.50416
• Monoisotopic Mass: 330.25588033
• 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)O
• 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)O)C
• InChI: InChI=1S/C22H34O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h4,13-14,16-20,24H,5-12H2,1-3H3/t14-,16+,17+,18-,19+,20+,21+,22-/m1/s1
• InChIKey: QEEYPCYYWYQYCL-NBOCEFNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1S,2R,5S,10S,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]propanal
• IUPAC Traditional name: (2S)-2-[(1S,2R,5S,10S,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]propanal
• Synonyms: (3β,20S)-3-Hydroxy-pregn-5-ene-20-carboxaldehyde; (3β,20S)-20-Formyl-3-hydroxy-5-pregnene

Database IDs

• CAS Number: 53906-49-3
• PubChem SID: 162263522
• PubChem CID: 15568298

CALCULATED PROPERTIES

• Acid pKa: 16.085394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8247044
• LogD (pH = 7.4): 3.8247044
• Log P: 3.8247044
• Molar Refractivity: 98.4298 cm^3
• Polarizability: 38.79139 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true