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

• ChemBase ID: 185048
• Molecular Formular: C32H49NO4
• Molecular Mass: 511.73576
• Monoisotopic Mass: 511.36615905
• 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)C)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)(C)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C32H49NO4/c1-19(18-33-21(3)34)8-11-28-20(2)29-31(6)15-13-26-25(27(31)17-32(29,7)37-28)10-9-23-16-24(36-22(4)35)12-14-30(23,26)5/h9,19,24-27,29H,8,10-18H2,1-7H3,(H,33,34)/t19?,24?,25?,26?,27?,29?,30-,31-,32?/m0/s1
• InChIKey: FNGCXICTITYERH-GUYOMSHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,13R)-6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-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)-4,7,9,13-tetramethyl-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: 164240958
• PubChem CID: 16396167

CALCULATED PROPERTIES

• Acid pKa: 16.056934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2781363
• LogD (pH = 7.4): 4.2781367
• Log P: 4.2781367
• Molar Refractivity: 148.3379 cm^3
• Polarizability: 58.203842 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds