(1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 305062
• Molecular Formular: C32H52O2
• Molecular Mass: 468.75408
• Monoisotopic Mass: 468.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC=C(C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,24-28H,3,10,12-20H2,1-2,4-9H3/t24-,25-,26+,27-,28+,30+,31-,32-/m1/s1
• InChIKey: CRWQCIAHDTXLKB-DWKUDBNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: Dammaradienol acetate; Dammaradienyl acetate

Database IDs

• CAS Number: 52914-31-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.24939
• LogD (pH = 7.4): 8.24939
• Log P: 8.24939
• Molar Refractivity: 142.8903 cm^3
• Polarizability: 57.081104 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5