1-[(1'S,2R,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'-en-14'-yl]ethan-1-one

• ChemBase ID: 119266
• Molecular Formular: C23H34O4
• Molecular Mass: 374.51366
• Monoisotopic Mass: 374.24570957
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)CC1(OCCO1)CC3)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CC(=O)[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/C23H34O4/c1-15(24)23(25)9-7-19-17-5-4-16-14-22(26-12-13-27-22)11-10-20(16,2)18(17)6-8-21(19,23)3/h4,17-19,25H,5-14H2,1-3H3/t17-,18+,19+,20+,21+,23+/m1/s1
• InChIKey: JTZTZZVWEJMKLI-JHLACRBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1'S,2R,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'-en-14'-yl]ethan-1-one; 1-[(1'S,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'-en-14'-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1'S,2R,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'-en-14'-yl]ethanone; 1-[(1'S,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'-en-14'-yl]ethanone
• Synonyms: 1-((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]dioxolan]-17-yl)ethanone

Database IDs

• PubChem SID: 162107464
• PubChem CID: 7076862

CALCULATED PROPERTIES

• Acid pKa: 12.699632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3015745
• LogD (pH = 7.4): 3.3015723
• Log P: 3.3015745
• Molar Refractivity: 104.3782 cm^3
• Polarizability: 41.284805 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds