1-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-yl]ethan-1-one

• ChemBase ID: 208168
• Molecular Formular: C23H34O5
• Molecular Mass: 390.51306
• Monoisotopic Mass: 390.24062419
• SMILES: [C@]123O[C@H]1C[C@@H]1[C@@H]([C@]2(CCC2(C3)OCCO2)C)CC[C@@]2([C@](CC[C@@H]12)(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]2C[C@H]2[C@@]3([C@]1(C)CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C23H34O5/c1-14(24)22(25)7-5-16-15-12-18-23(28-18)13-21(26-10-11-27-21)9-8-20(23,3)17(15)4-6-19(16,22)2/h15-18,25H,4-13H2,1-3H3/t15-,16-,17-,18-,19-,20+,22-,23-/m0/s1
• InChIKey: MVYBSGOPTLEZOA-QTLDOONUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-yl]ethanone

Database IDs

• PubChem SID: 164264078
• PubChem CID: 11876255

CALCULATED PROPERTIES

• Acid pKa: 12.699645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0009048
• LogD (pH = 7.4): 3.0009027
• Log P: 3.000905
• Molar Refractivity: 102.3401 cm^3
• Polarizability: 41.516235 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds