(1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-11'-en-16'-yl acetate

• ChemBase ID: 206342
• Molecular Formular: C29H42O5
• Molecular Mass: 470.64078
• Monoisotopic Mass: 470.30322444
• SMILES: [C@@]12(C([C@H]3C(=CC2=O)[C@@]2([C@H](C[C@@H](OC(=O)C)CC2)CC3)C)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC[C@@H]3[C@](C1=CC2=O)(C)CC[C@@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H42O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h14,16-17,19-21,23-24,26H,6-13,15H2,1-5H3/t16-,17+,19+,20+,21-,23?,24+,26+,27+,28-,29-/m1/s1
• InChIKey: CZWQTXLSOGRWOU-XYSPZYLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-16'-yl acetate
• IUPAC Traditional name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-10'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-16'-yl acetate

Database IDs

• PubChem SID: 164262252
• PubChem CID: 16401585

CALCULATED PROPERTIES

• Acid pKa: 19.076021
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0608926
• LogD (pH = 7.4): 5.0608926
• Log P: 5.0608926
• Molar Refractivity: 130.0873 cm^3
• Polarizability: 51.753635 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds