(9S,13R)-6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl hexanoate

• ChemBase ID: 186105
• Molecular Formular: C35H55NO4
• Molecular Mass: 553.8155
• Monoisotopic Mass: 553.41310925
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCCCC)CC4)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CCCCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2C(=C(O3)CCC(CNC(=O)C)C)C)C)C1)C
• InChI: InChI=1S/C35H55NO4/c1-7-8-9-10-32(38)39-26-15-17-34(5)25(19-26)12-13-27-28(34)16-18-35(6)29(27)20-31-33(35)23(3)30(40-31)14-11-22(2)21-36-24(4)37/h12,22,26-29,31,33H,7-11,13-21H2,1-6H3,(H,36,37)/t22?,26?,27?,28?,29?,31?,33?,34-,35-/m0/s1
• InChIKey: HKNKTMWWABAVSP-MCYIPGGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242015
• PubChem CID: 16396472

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.031801
• LogD (pH = 7.4): 6.031802
• Log P: 6.031802
• Molar Refractivity: 162.1296 cm^3
• Polarizability: 63.73162 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds