N-[(1R,2R,5R,8R,10R,14R,17E)-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-ylidene]hydroxylamine

• ChemBase ID: 203278
• Molecular Formular: C30H49NO
• Molecular Mass: 439.71616
• Monoisotopic Mass: 439.38141519
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CC[C@@H]1C1[C@H](C(=C)C)CC[C@@]1(CC2)C)C)C
• Canonical SMILES: O/N=C/1\CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C)C)C
• InChI: InChI=1S/C30H49NO/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31-32)26(3,4)22(28)12-16-30(23,29)8/h20-23,25,32H,1,9-18H2,2-8H3/b31-24+/t20-,21+,22?,23?,25?,27+,28-,29+,30+/m0/s1
• InChIKey: IBHLVHLIYYDTRV-HZNMPTOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,5R,8R,10R,14R,17E)-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-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1R,2R,5R,8R,10R,14R,17E)-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-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164259188
• PubChem CID: 16400645

CALCULATED PROPERTIES

• Acid pKa: 11.5765915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.020634
• LogD (pH = 7.4): 8.02102
• Log P: 8.021054
• Molar Refractivity: 133.9077 cm^3
• Polarizability: 53.56173 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds