(1S,2R,5S,7R,10S,11S,14R,20S)-7-hydroxy-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one

• ChemBase ID: 185892
• Molecular Formular: C23H35NO3
• Molecular Mass: 373.5289
• Monoisotopic Mass: 373.26169399
• SMILES: [C@]123[C@@](C(C4[C@H](O1)NC(=O)C4)CC3)(CC[C@@H]1[C@@]3([C@@H](CC[C@@H]21)C[C@@H](CC3)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]31CCC2C1[C@H](O3)NC(=O)C1)C)C
• InChI: InChI=1S/C23H35NO3/c1-21-8-5-14(25)11-13(21)3-4-18-17(21)6-9-22(2)16-7-10-23(18,22)27-20-15(16)12-19(26)24-20/h13-18,20,25H,3-12H2,1-2H3,(H,24,26)/t13-,14+,15?,16?,17-,18+,20-,21-,22+,23-/m0/s1
• InChIKey: ZQUKJJYESYKDCV-YZAFDNDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,10S,11S,14R,20S)-7-hydroxy-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^6,^2^0]tricosan-18-one
• IUPAC Traditional name: (1S,2R,5S,7R,10S,11S,14R,20S)-7-hydroxy-10,14-dimethyl-21-oxa-19-azahexacyclo[13.6.2.0^1,^1^4.0^2,^1^1.0^5,^1^0.0^1^6,^2^0]tricosan-18-one

Database IDs

• PubChem SID: 164241802
• PubChem CID: 16396402

CALCULATED PROPERTIES

• Acid pKa: 11.1253605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7558692
• LogD (pH = 7.4): 2.7557976
• Log P: 2.75587
• Molar Refractivity: 102.4157 cm^3
• Polarizability: 41.241627 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds