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

• ChemBase ID: 190390
• Molecular Formular: C33H51NO4
• Molecular Mass: 525.76234
• Monoisotopic Mass: 525.38180912
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CC)CC4)C)CC2)CC2(C1C(=C(O2)CCC(CNC(=O)C)C)C)C)C
• Canonical SMILES: CCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3(C2C(=C(O3)CCC(CNC(=O)C)C)C)C)C)C1)C
• InChI: InChI=1S/C33H51NO4/c1-8-29(36)37-24-13-15-31(5)23(17-24)10-11-25-26(31)14-16-32(6)27(25)18-33(7)30(32)21(3)28(38-33)12-9-20(2)19-34-22(4)35/h10,20,24-27,30H,8-9,11-19H2,1-7H3,(H,34,35)/t20?,24?,25?,26?,27?,30?,31-,32-,33?/m0/s1
• InChIKey: HUHAAEUCEKEPLC-XWKBJRFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-6-(4-acetamido-3-methylbutyl)-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-16-yl propanoate
• IUPAC Traditional name: (9S,13R)-6-(4-acetamido-3-methylbutyl)-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-16-yl propanoate

Database IDs

• PubChem SID: 164246300
• PubChem CID: 16397517

CALCULATED PROPERTIES

• Acid pKa: 16.056934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.978672
• LogD (pH = 7.4): 4.9786725
• Log P: 4.9786725
• Molar Refractivity: 152.9648 cm^3
• Polarizability: 60.04619 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds