(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 butanoate

• ChemBase ID: 186151
• Molecular Formular: C33H51NO4
• Molecular Mass: 525.76234
• Monoisotopic Mass: 525.38180912
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCC)CC4)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2C(=C(O3)CCC(CNC(=O)C)C)C)C)C1)C
• InChI: InChI=1S/C33H51NO4/c1-7-8-30(36)37-24-13-15-32(5)23(17-24)10-11-25-26(32)14-16-33(6)27(25)18-29-31(33)21(3)28(38-29)12-9-20(2)19-34-22(4)35/h10,20,24-27,29,31H,7-9,11-19H2,1-6H3,(H,34,35)/t20?,24?,25?,26?,27?,29?,31?,32-,33-/m0/s1
• InChIKey: SMPPPRHWBUFDHD-VKBXOHKNSA-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 butanoate
• 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 butanoate

Database IDs

• PubChem SID: 164242061
• PubChem CID: 16396490

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.142664
• LogD (pH = 7.4): 5.142665
• Log P: 5.142665
• Molar Refractivity: 152.9276 cm^3
• Polarizability: 60.04619 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds