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

• ChemBase ID: 184044
• Molecular Formular: C30H47NO3
• Molecular Mass: 469.69908
• Monoisotopic Mass: 469.35559437
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CC2(C1C(=C(O2)CCC(CNC(=O)C)C)C)C)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)(C)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)O)CNC(=O)C
• InChI: InChI=1S/C30H47NO3/c1-18(17-31-20(3)32)7-10-26-19(2)27-29(5)14-12-24-23(25(29)16-30(27,6)34-26)9-8-21-15-22(33)11-13-28(21,24)4/h8,18,22-25,27,33H,7,9-17H2,1-6H3,(H,31,32)/t18?,22?,23?,24?,25?,27?,28-,29-,30?/m0/s1
• InChIKey: JVOPMXCHSMZBAS-LFGNZEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(9S,13R)-16-hydroxy-4,7,9,13-tetramethyl-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-4,7,9,13-tetramethyl-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: 164239954
• PubChem CID: 16395872

CALCULATED PROPERTIES

• Acid pKa: 16.056934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8370109
• LogD (pH = 7.4): 3.8370113
• Log P: 3.8370113
• Molar Refractivity: 139.1864 cm^3
• Polarizability: 54.37957 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