(E)-N-{[(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]henicosan-5-yl]methylidene}hydroxylamine

• ChemBase ID: 186849
• Molecular Formular: C30H48N2O2
• Molecular Mass: 468.71432
• Monoisotopic Mass: 468.37157879
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(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)CC/C(=N\O)/C3(C)C)C(=C)C
• InChI: InChI=1S/C30H48N2O2/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(32-34)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,33-34H,1,8-17H2,2-7H3/b31-18+,32-24+/t20-,21?,22?,23?,25?,27-,28+,29+,30?/m0/s1
• InChIKey: LCYUMJIXWCZITH-PYAMRPFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[(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]henicosan-5-yl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[(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]henicosan-5-yl]methylidene}hydroxylamine

Database IDs

• PubChem SID: 164242759
• PubChem CID: 16396676

CALCULATED PROPERTIES

• Acid pKa: 10.284501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.061637
• LogD (pH = 7.4): 7.063011
• Log P: 7.06361
• Molar Refractivity: 138.5212 cm^3
• Polarizability: 54.94665 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds