(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 acetate

• ChemBase ID: 185219
• Molecular Formular: C31H47NO4
• Molecular Mass: 497.70918
• Monoisotopic Mass: 497.35050899
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)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)C)CNC(=O)C
• InChI: InChI=1S/C31H47NO4/c1-18(17-32-20(3)33)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26,28-29H,7,9-17H2,1-6H3,(H,32,33)/t18?,23?,24?,25?,26?,28?,29?,30-,31-/m0/s1
• InChIKey: FASZIBYTQUHVDL-YONKPPNYSA-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 acetate
• 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 acetate

Database IDs

• PubChem SID: 164241129
• PubChem CID: 16396216

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9975595
• LogD (pH = 7.4): 3.9975603
• Log P: 3.9975603
• Molar Refractivity: 143.6997 cm^3
• Polarizability: 56.36177 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds