N-{4-[(9S,13R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl}acetamide

• ChemBase ID: 182570
• Molecular Formular: C29H45NO3
• Molecular Mass: 455.6725
• Monoisotopic Mass: 455.33994431
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)O)CNC(=O)C
• InChI: InChI=1S/C29H45NO3/c1-17(16-30-19(3)31)6-9-25-18(2)27-26(33-25)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17,21-24,26-27,32H,6,8-16H2,1-5H3,(H,30,31)/t17?,21?,22?,23?,24?,26?,27?,28-,29-/m0/s1
• InChIKey: CNHACNVJEKRLHF-UDCIVARJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(9S,13R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-6-yl]-2-methylbutyl}acetamide
• IUPAC Traditional name: N-{4-[(9S,13R)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-6-yl]-2-methylbutyl}acetamide

Database IDs

• PubChem SID: 164238480
• PubChem CID: 16395477

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5564342
• LogD (pH = 7.4): 3.5564349
• Log P: 3.5564349
• Molar Refractivity: 134.5482 cm^3
• Polarizability: 52.53631 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds