(1S,2S,5R,7R,10R,11S,14S,15S,16S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl acetate

• ChemBase ID: 155207
• Molecular Formular: C25H38O5
• Molecular Mass: 418.56622
• Monoisotopic Mass: 418.27192432
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)OC(=O)C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CC[C@H]1[C@]2(C)CC[C@H](C1)OC(=O)C
• InChI: InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
• InChIKey: VYZPGMGWYUEREY-LCLDLZHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,14S,15S,16S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,14S,15S,16S)-14-acetyl-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• Synonyms: 3α,12α-Diacetoxypregnan-20-one; 5β-Pregnane-3α,12α-diol-20-one diacetate; 3α,12α-Dihydroxy-5β-pregnan-20-one 3,12-diacetate

Database IDs

• CAS Number: 15991-93-2
• MDL Number: MFCD00056513
• PubChem SID: 24898719; 162249345
• PubChem CID: 11954142

CALCULATED PROPERTIES

• Acid pKa: 19.371828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6383777
• LogD (pH = 7.4): 3.6383777
• Log P: 3.6383777
• Molar Refractivity: 112.7252 cm^3
• Polarizability: 45.47424 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C25H38O5