(1'R,2'S,14'R,15'S)-1',14'-dihydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-14'-carbonitrile

• ChemBase ID: 189869
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: [C@]12([C@@]3(C(=CCC1C1[C@@]([C@@](C#N)(CC1)O)(CC2)C)CC1(OCCO1)CC3)C)O
• Canonical SMILES: N#C[C@@]1(O)CCC2[C@]1(C)CC[C@]1(C2CC=C2[C@]1(C)CCC1(C2)OCCO1)O
• InChI: InChI=1S/C22H31NO4/c1-18-7-9-21(26-11-12-27-21)13-15(18)3-4-17-16-5-6-20(24,14-23)19(16,2)8-10-22(17,18)25/h3,16-17,24-25H,4-13H2,1-2H3/t16?,17?,18-,19-,20-,22+/m0/s1
• InChIKey: LKEPHUQNDKLJEI-CWCBBQCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2'S,14'R,15'S)-1',14'-dihydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile
• IUPAC Traditional name: (1'R,2'S,14'R,15'S)-1',14'-dihydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile

Database IDs

• PubChem SID: 164245779
• PubChem CID: 16397376

CALCULATED PROPERTIES

• Acid pKa: 11.865961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.948549
• LogD (pH = 7.4): 1.9485369
• Log P: 1.9485518
• Molar Refractivity: 101.2575 cm^3
• Polarizability: 39.84989 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds