(1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-(4-acetamido-3-methylbutyl)-6-ethoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl acetate

• ChemBase ID: 209278
• Molecular Formular: C33H53NO5
• Molecular Mass: 543.77762
• Monoisotopic Mass: 543.3923738
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H](C(O2)(CCC(CNC(=O)C)C)OCC)C)C
• Canonical SMILES: CCOC1(CCC(CNC(=O)C)C)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@H](C3)OC(=O)C)C
• InChI: InChI=1S/C33H53NO5/c1-8-37-33(16-11-20(2)19-34-22(4)35)21(3)30-29(39-33)18-28-26-10-9-24-17-25(38-23(5)36)12-14-31(24,6)27(26)13-15-32(28,30)7/h9,20-21,25-30H,8,10-19H2,1-7H3,(H,34,35)/t20?,21-,25+,26+,27-,28-,29-,30-,31-,32-,33?/m0/s1
• InChIKey: JYSKEYJPUQOIED-ZKIHMSIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-(4-acetamido-3-methylbutyl)-6-ethoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-16-yl acetate
• IUPAC Traditional name: (1S,2S,4S,7S,8R,9S,12S,13R,16R)-6-(4-acetamido-3-methylbutyl)-6-ethoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-18-en-16-yl acetate

Database IDs

• PubChem SID: 164265188
• PubChem CID: 16402695

CALCULATED PROPERTIES

• Acid pKa: 16.006895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.918626
• LogD (pH = 7.4): 4.918627
• Log P: 4.918627
• Molar Refractivity: 153.5286 cm^3
• Polarizability: 60.980263 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds