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

• ChemBase ID: 305261
• Molecular Formular: C29H46O4
• Molecular Mass: 458.67314
• Monoisotopic Mass: 458.33960995
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@]1(C)OC(=O)CC1)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CCC(=O)O1)C)C
• InChI: InChI=1S/C29H46O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h19-23H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1
• InChIKey: CKGAIIJMVWESST-LKJFLBAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1R,2R,5R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• Synonyms: Cabraleahydroxylactone acetate

Database IDs

• CAS Number: 35833-70-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.85548
• LogD (pH = 7.4): 5.85548
• Log P: 5.85548
• Molar Refractivity: 128.3675 cm^3
• Polarizability: 52.024803 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.