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

• ChemBase ID: 182354
• Molecular Formular: C31H49NO4
• Molecular Mass: 499.72506
• Monoisotopic Mass: 499.36615905
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)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[C@@H]1[C@]2(C)CCC(C1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C31H49NO4/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/h18,22-26,28-29H,7-17H2,1-6H3,(H,32,33)/t18?,22-,23?,24?,25?,26?,28?,29?,30-,31-/m0/s1
• InChIKey: NNRLQJLRICHBII-FWVIVEMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13S,18S)-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]icos-6-en-16-yl acetate
• IUPAC Traditional name: (9S,13S,18S)-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]icos-6-en-16-yl acetate

Database IDs

• PubChem SID: 164238264
• PubChem CID: 16395426

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.403139
• LogD (pH = 7.4): 4.4031396
• Log P: 4.4031396
• Molar Refractivity: 142.8497 cm^3
• Polarizability: 56.602974 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