[(1R,2R,5S,8R,10R,13R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl acetate

• ChemBase ID: 208616
• Molecular Formular: C32H51NO3
• Molecular Mass: 497.75224
• Monoisotopic Mass: 497.3868945
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: O/N=C/1\CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)COC(=O)C)C)C
• InChI: InChI=1S/C32H51NO3/c1-20(2)22-11-16-32(19-36-21(3)34)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(33-35)28(4,5)24(29)12-15-31(25,30)8/h22-25,27,35H,1,9-19H2,2-8H3/b33-26+/t22-,23+,24?,25+,27?,29-,30+,31+,32+/m0/s1
• InChIKey: XYULXMLIRWBOTK-BBXXMPAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,10R,13R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate
• IUPAC Traditional name: [(1R,2R,5S,8R,10R,13R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate

Database IDs

• PubChem SID: 164264526
• PubChem CID: 16402346

CALCULATED PROPERTIES

• Acid pKa: 11.5765915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.1809874
• LogD (pH = 7.4): 7.181374
• Log P: 7.1814084
• Molar Refractivity: 144.8339 cm^3
• Polarizability: 57.97104 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds