(1'S,2R,4'S,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'R,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15',16',18',19'-tetrol

• ChemBase ID: 186078
• Molecular Formular: C27H44O6
• Molecular Mass: 464.63466
• Monoisotopic Mass: 464.31378913
• SMILES: [C@@]12([C@](C[C@H]([C@@H](C2)O)O)([C@@H](C[C@H]2C3[C@@]([C@@H]4[C@@H](O[C@]5([C@H]4C)OCC(CC5)C)C3)(CC[C@H]12)C)O)O)C
• Canonical SMILES: CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1C[C@@H](O)[C@@]3([C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)O)C
• InChI: InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14?,15-,16+,17-,18?,19+,20+,21-,22+,23-,24-,25+,26-,27+/m0/s1
• InChIKey: JASYOPOIUHUBJK-KEZYJHEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,4'S,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'R,19'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]icosane]-15',16',18',19'-tetrol
• IUPAC Traditional name: (1'S,2R,4'S,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'R,19'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]icosane]-15',16',18',19'-tetrol

Database IDs

• PubChem SID: 164241988
• PubChem CID: 16396463

CALCULATED PROPERTIES

• Acid pKa: 13.179761
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9509839
• LogD (pH = 7.4): 1.9509833
• Log P: 1.950984
• Molar Refractivity: 123.6234 cm^3
• Polarizability: 49.976685 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds