(1R,2R,8R,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]henicosane-5-carboxylic acid

• ChemBase ID: 187423
• Molecular Formular: C30H47NO3
• Molecular Mass: 469.69908
• Monoisotopic Mass: 469.35559437
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CCC1C1C(C(=O)O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: O/N=C/1\CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)C(=O)O)C)C
• InChI: InChI=1S/C30H47NO3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h19-22,24,34H,1,8-17H2,2-7H3,(H,32,33)/b31-23+/t19-,20?,21?,22?,24?,27-,28+,29+,30?/m0/s1
• InChIKey: YEKUREUPHOHRBM-JCYLMOBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8R,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]henicosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,8R,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]henicosane-5-carboxylic acid

Database IDs

• PubChem SID: 164243333
• PubChem CID: 16396820

CALCULATED PROPERTIES

• Acid pKa: 4.750681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.39054
• LogD (pH = 7.4): 4.614101
• Log P: 7.2127466
• Molar Refractivity: 135.6249 cm^3
• Polarizability: 54.02755 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds