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

• ChemBase ID: 204173
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](CC4)O)C)CC2)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=C3[C@](C1CC2)(C)CC[C@H](C3)O)C
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19-,20-,21?,22?,23+,24+,25+,26+,27-/m1/s1
• InChIKey: WQLVFSAGQJTQCK-GCRORBKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'R)-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]-18'-en-16'-ol
• IUPAC Traditional name: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'R)-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]-18'-en-16'-ol

Database IDs

• PubChem SID: 164260083
• PubChem CID: 16401075

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.927305
• LogD (pH = 7.4): 4.927305
• Log P: 4.927305
• Molar Refractivity: 120.2659 cm^3
• Polarizability: 47.84818 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds