N-[(4R,5R,10E,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]hydroxylamine

• ChemBase ID: 199874
• Molecular Formular: C30H49NO2
• Molecular Mass: 455.71556
• Monoisotopic Mass: 455.37632981
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CCC1C1C3OCC1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O/N=C/1\CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC13C2C(OC1)C(C)(C)CC3)C)C
• InChI: InChI=1S/C30H49NO2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)33-18-30)8-9-21-27(5)12-11-22(31-32)26(3,4)20(27)10-13-29(21,28)7/h19-21,23-24,32H,8-18H2,1-7H3/b31-22+/t19?,20?,21?,23?,24?,27-,28+,29+,30?/m0/s1
• InChIKey: QXSNOJKVEVATLM-FBYKGHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4R,5R,10E,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4R,5R,10E,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164255784
• PubChem CID: 16399501

CALCULATED PROPERTIES

• Acid pKa: 11.5765915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.109382
• LogD (pH = 7.4): 7.109769
• Log P: 7.1098027
• Molar Refractivity: 133.7598 cm^3
• Polarizability: 53.732464 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds