(2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol

• ChemBase ID: 204340
• Molecular Formular: C27H43NO
• Molecular Mass: 397.63642
• Monoisotopic Mass: 397.334465
• SMILES: N12[C@@H]3[C@@H]([C@@]4(C([C@H]5[C@@H]([C@@]6(C(=CC5)C[C@H](CC6)O)C)CC4)C3)C)[C@@H]([C@H]1CC[C@@H](C2)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C
• InChI: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22?,23+,24-,25-,26-,27-/m0/s1
• InChIKey: JVKYZPBMZPJNAJ-SFXRYARCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-ol
• IUPAC Traditional name: (2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-ol

Database IDs

• PubChem SID: 164260250
• PubChem CID: 16401114

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3812898
• LogD (pH = 7.4): 1.3927494
• Log P: 4.8825355
• Molar Refractivity: 120.8574 cm^3
• Polarizability: 48.022552 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds