(1R,4R,5R,10S,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol

• ChemBase ID: 204414
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CC[C@@H]1[C@H]1[C@H]3OC[C@]1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20?,21?,22+,23+,24-,27+,28-,29-,30-/m1/s1
• InChIKey: BZNIIOGSANMIET-DAQJTDFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,5R,10S,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-ol
• IUPAC Traditional name: (1R,4R,5R,10S,13R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-ol

Database IDs

• PubChem SID: 164260324
• PubChem CID: 16401129

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5367956
• LogD (pH = 7.4): 6.5367956
• Log P: 6.5367956
• Molar Refractivity: 130.7604 cm^3
• Polarizability: 52.940548 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds