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

• ChemBase ID: 181598
• Molecular Formular: C33H51NO4
• Molecular Mass: 525.76234
• Monoisotopic Mass: 525.38180912
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC2(C1C(=C(O2)CCC(CNC(=O)C)C)C)CC)C
• Canonical SMILES: CCC12OC(=C(C2[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(C3)OC(=O)C)C)C)CCC(CNC(=O)C)C
• InChI: InChI=1S/C33H51NO4/c1-8-33-18-28-26-11-10-24-17-25(37-23(5)36)13-15-31(24,6)27(26)14-16-32(28,7)30(33)21(3)29(38-33)12-9-20(2)19-34-22(4)35/h10,20,25-28,30H,8-9,11-19H2,1-7H3,(H,34,35)/t20?,25?,26?,27?,28?,30?,31-,32-,33?/m0/s1
• InChIKey: MYAHWDSLERLMNA-GODKJOKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-6-(4-acetamido-3-methylbutyl)-4-ethyl-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 acetate
• IUPAC Traditional name: (9S,13R)-6-(4-acetamido-3-methylbutyl)-4-ethyl-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 acetate

Database IDs

• PubChem SID: 164237508
• PubChem CID: 16395242

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.800659
• Log P: 4.800659
• Molar Refractivity: 152.8619 cm^3
• Polarizability: 60.04619 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 16.0917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8006587

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds