(2'R,13'R,14'R,15'S)-13',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: 186237
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: [C@]12([C@]([C@@H](CC1C1C([C@@]3(C(=CC1)CC1(OCCO1)CC3)C)CC2)O)(C#N)O)C
• Canonical SMILES: N#C[C@@]1(O)[C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C22H31NO4/c1-19-7-8-21(26-9-10-27-21)12-14(19)3-4-15-16(19)5-6-20(2)17(15)11-18(24)22(20,25)13-23/h3,15-18,24-25H,4-12H2,1-2H3/t15?,16?,17?,18-,19+,20+,22-/m1/s1
• InChIKey: VZFYGLAXUCFBQI-PQWUVQMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'R,13'R,14'R,15'S)-13',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: (2'R,13'R,14'R,15'S)-13',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: 164242147
• PubChem CID: 16396521

CALCULATED PROPERTIES

• Acid pKa: 11.008872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9549928
• LogD (pH = 7.4): 1.9548874
• Log P: 1.9549942
• Molar Refractivity: 101.1679 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