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

• ChemBase ID: 206468
• Molecular Formular: C27H44O4
• Molecular Mass: 432.63586
• Monoisotopic Mass: 432.32395989
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H]([C@@H](C3)O)C[C@H](CC4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)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@@H]3[C@](C1CC2)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15?,16-,17-,18+,19?,20?,21+,22+,23-,24-,25+,26-,27+/m0/s1
• InChIKey: PZNPHSFXILSZTM-TVMVPRHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262378
• PubChem CID: 16401610

CALCULATED PROPERTIES

• Acid pKa: 14.751587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0241203
• LogD (pH = 7.4): 4.0241203
• Log P: 4.0241203
• Molar Refractivity: 121.0084 cm^3
• Polarizability: 48.707554 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds