(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 propanoate

• ChemBase ID: 186183
• Molecular Formular: C32H49NO4
• Molecular Mass: 511.73576
• Monoisotopic Mass: 511.36615905
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CC)CC4)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2C(=C(O3)CCC(CNC(=O)C)C)C)C)C1)C
• InChI: InChI=1S/C32H49NO4/c1-7-29(35)36-23-12-14-31(5)22(16-23)9-10-24-25(31)13-15-32(6)26(24)17-28-30(32)20(3)27(37-28)11-8-19(2)18-33-21(4)34/h9,19,23-26,28,30H,7-8,10-18H2,1-6H3,(H,33,34)/t19?,23?,24?,25?,26?,28?,30?,31-,32-/m0/s1
• InChIKey: YFGANXMQRMGLNK-CMSPXIRJSA-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 propanoate
• 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 propanoate

Database IDs

• PubChem SID: 164242093
• PubChem CID: 16396502

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6980953
• LogD (pH = 7.4): 4.698096
• Log P: 4.698096
• Molar Refractivity: 148.3266 cm^3
• Polarizability: 58.203842 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