(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-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 benzoate

• ChemBase ID: 208861
• Molecular Formular: C36H49NO4
• Molecular Mass: 559.77856
• Monoisotopic Mass: 559.36615905
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)c3ccccc3)CC4)C)CC2)C[C@H]2[C@@H]1C(=C(O2)CC[C@@H](CNC(=O)C)C)C)C
• Canonical SMILES: C[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@H](C1)OC(=O)c1ccccc1)CNC(=O)C
• InChI: InChI=1S/C36H49NO4/c1-22(21-37-24(3)38)11-14-31-23(2)33-32(41-31)20-30-28-13-12-26-19-27(40-34(39)25-9-7-6-8-10-25)15-17-35(26,4)29(28)16-18-36(30,33)5/h6-10,12,22,27-30,32-33H,11,13-21H2,1-5H3,(H,37,38)/t22-,27+,28+,29-,30-,32-,33-,35-,36-/m0/s1
• InChIKey: BGUNWUAETMMFFP-NZIRETNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-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 benzoate
• IUPAC Traditional name: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-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 benzoate

Database IDs

• PubChem SID: 164264771
• PubChem CID: 16402470

CALCULATED PROPERTIES

• Acid pKa: 16.018911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.051734
• LogD (pH = 7.4): 6.0517344
• Log P: 6.0517344
• Molar Refractivity: 164.3702 cm^3
• Polarizability: 64.093094 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