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

• ChemBase ID: 206913
• Molecular Formular: C27H40O4
• Molecular Mass: 428.6041
• Monoisotopic Mass: 428.29265976
• SMILES: [C@@]12(C([C@H]3C(=CC2=O)[C@@]2([C@@H](CC3)C[C@H](CC2)O)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)O)C
• InChI: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21?,22+,24+,25+,26-,27-/m1/s1
• InChIKey: YLZUMNXGXFXZNQ-KMFQILHPSA-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)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-10'-one
• IUPAC Traditional name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'S,16'S,18'S)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-11'-en-10'-one

Database IDs

• PubChem SID: 164262823
• PubChem CID: 16401721

CALCULATED PROPERTIES

• Acid pKa: 18.361391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.619767
• LogD (pH = 7.4): 4.619767
• Log P: 4.619767
• Molar Refractivity: 120.9358 cm^3
• Polarizability: 47.919296 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds