(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 4-methylpentanoate

• ChemBase ID: 190637
• Molecular Formular: C35H55NO4
• Molecular Mass: 553.8155
• Monoisotopic Mass: 553.41310925
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCC(C)C)CC4)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)OC(=O)CCC(C)C)CNC(=O)C
• InChI: InChI=1S/C35H55NO4/c1-21(2)8-13-32(38)39-26-14-16-34(6)25(18-26)10-11-27-28(34)15-17-35(7)29(27)19-31-33(35)23(4)30(40-31)12-9-22(3)20-36-24(5)37/h10,21-22,26-29,31,33H,8-9,11-20H2,1-7H3,(H,36,37)/t22?,26?,27?,28?,29?,31?,33?,34-,35-/m0/s1
• InChIKey: ZBSYSDJYMWIJFZ-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 4-methylpentanoate
• 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 4-methylpentanoate

Database IDs

• PubChem SID: 164246547
• PubChem CID: 16397573

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.874252
• LogD (pH = 7.4): 5.8742523
• Log P: 5.8742523
• Molar Refractivity: 162.0772 cm^3
• Polarizability: 63.73162 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds