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

• ChemBase ID: 191388
• Molecular Formular: C30H49NO2
• Molecular Mass: 455.71556
• Monoisotopic Mass: 455.37632981
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(CC4)O)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)/C=N/O)C)C
• Canonical SMILES: O/N=C/C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)O)C(=C)C
• InChI: InChI=1S/C30H49NO2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32-33H,1,8-17H2,2-7H3/b31-18+/t20-,21?,22?,23?,24?,25?,27-,28+,29+,30?/m0/s1
• InChIKey: GCYZHONUJBNDJH-PGTNDHKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8R,14R)-5-[(1E)-(hydroxyimino)methyl]-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-17-ol
• IUPAC Traditional name: (1R,2R,8R,14R)-5-[(1E)-(hydroxyimino)methyl]-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-17-ol

Database IDs

• PubChem SID: 164247298
• PubChem CID: 16397653

CALCULATED PROPERTIES

• Acid pKa: 10.307253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.48905
• LogD (pH = 7.4): 6.490038
• Log P: 6.4906025
• Molar Refractivity: 135.5218 cm^3
• Polarizability: 54.154415 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds