(1S,2R,3S,4R,7S,12S,14S,15S,20S,23R)-1,3,7,23-tetramethyl-11-oxa-9-azahexacyclo[12.12.0.02,12.04,9.015,24.018,23]hexacos-17-en-20-ol

• ChemBase ID: 206728
• Molecular Formular: C28H45NO2
• Molecular Mass: 427.6624
• Monoisotopic Mass: 427.34502969
• SMILES: [C@@]12([C@H]([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@H]1N(CO2)C[C@H](CC1)C)C)C
• Canonical SMILES: C[C@H]1CC[C@H]2N(C1)CO[C@@H]1[C@H]([C@@H]2C)[C@@]2(C)CCC3[C@H]([C@@H]2C1)CC=C1[C@]3(C)CC[C@@H](C1)O
• InChI: InChI=1S/C28H45NO2/c1-17-5-8-24-18(2)26-25(31-16-29(24)15-17)14-23-21-7-6-19-13-20(30)9-11-27(19,3)22(21)10-12-28(23,26)4/h6,17-18,20-26,30H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22?,23-,24+,25-,26-,27-,28-/m0/s1
• InChIKey: GRMUAQMHJKQVFL-QROVVEFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,4R,7S,12S,14S,15S,20S,23R)-1,3,7,23-tetramethyl-11-oxa-9-azahexacyclo[12.12.0.0^2,^1^2.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]hexacos-17-en-20-ol
• IUPAC Traditional name: (1S,2R,3S,4R,7S,12S,14S,15S,20S,23R)-1,3,7,23-tetramethyl-11-oxa-9-azahexacyclo[12.12.0.0^2,^1^2.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]hexacos-17-en-20-ol

Database IDs

• PubChem SID: 164262638
• PubChem CID: 16401676

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2059803
• LogD (pH = 7.4): 3.9762158
• Log P: 4.9456606
• Molar Refractivity: 126.7104 cm^3
• Polarizability: 50.53739 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds