(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl acetate

• ChemBase ID: 119359
• Molecular Formular: C29H46O4
• Molecular Mass: 458.67314
• Monoisotopic Mass: 458.33960995
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)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@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(C3)OC(=O)C)C
• InChI: InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21?,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
• InChIKey: LVRAKYNQYKVPIK-NCRLOELFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,18'S)-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]icosane]-16'-yl acetate
• IUPAC Traditional name: (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,18'S)-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]icosane]-16'-yl acetate
• Synonyms: (2aS,2'R,4R,5'R,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl acetate

Database IDs

• PubChem SID: 162107541
• PubChem CID: 16394532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.77401
• LogD (pH = 7.4): 5.77401
• Log P: 5.77401
• Molar Refractivity: 128.5674 cm^3
• Polarizability: 51.91581 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false