(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase ID: 305590
• Molecular Formular: C34H54O4
• Molecular Mass: 526.79016
• Monoisotopic Mass: 526.40221021
• SMILES: C1[C@@H](C([C@H]2[C@]([C@@H]1OC(=O)C)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C)(C)C
• InChI: InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1
• InChIKey: PUJKRJBNTXQYSO-NIFDHWSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate
• IUPAC Traditional name: (1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate
• Synonyms: NPD; 3-Epiglochidiol diacetate

Database IDs

• CAS Number: 6587-37-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0266924
• LogD (pH = 7.4): 7.0266924
• Log P: 7.0266924
• Molar Refractivity: 150.6832 cm^3
• Polarizability: 60.99655 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder