(1'S,2S,2'R,10'R,11'S,14'R,15'S)-14'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-14'-carbonitrile

• ChemBase ID: 119277
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@]1(C#N)O)C)CC1(OCCO1)CC2)C
• Canonical SMILES: N#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: VRSHJJXUDZAQKD-CEGNMAFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,10'R,11'S,14'R,15'S)-14'-hydroxy-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'S,2S,2'R,10'R,11'S,14'R,15'S)-14'-hydroxy-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
• Synonyms: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-17-carbonitrile

Database IDs

• PubChem SID: 162107797
• PubChem CID: 10970363

CALCULATED PROPERTIES

• Acid pKa: 11.866223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0298977
• LogD (pH = 7.4): 3.029883
• Log P: 3.0298977
• Molar Refractivity: 99.8064 cm^3
• Polarizability: 39.21303 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true