2-[(2S,5R)-5-methyl-5-[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]oxolan-2-yl]propan-2-yl acetate

• ChemBase ID: 204759
• Molecular Formular: C38H58O9
• Molecular Mass: 658.86172
• Monoisotopic Mass: 658.40808344
• SMILES: [C@@]123[C@]4(C2)C(C([C@@H](OC(=O)C)CC4)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(OC(=O)C)(C)C)CC2)C)[C@H](C1)OC(=O)C)(CC3)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@H](O1)C(OC(=O)C)(C)C)(C)CC[C@@]13[C@H]2C[C@H](OC(=O)C)C2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C
• InChI: InChI=1S/C38H58O9/c1-21(39)43-25-18-27-35(10)19-26(44-22(2)40)31(36(11)14-12-29(47-36)33(7,8)46-24(4)42)34(35,9)16-17-37(27)20-38(37)15-13-28(45-23(3)41)32(5,6)30(25)38/h25-31H,12-20H2,1-11H3/t25-,26-,27-,28-,29-,30?,31-,34+,35-,36+,37-,38+/m0/s1
• InChIKey: NCVGAKQRICNQBA-HAOZSVRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,5R)-5-methyl-5-[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]oxolan-2-yl]propan-2-yl acetate
• IUPAC Traditional name: 2-[(2S,5R)-5-methyl-5-[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-6,9,14-tris(acetyloxy)-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]oxolan-2-yl]propan-2-yl acetate

Database IDs

• PubChem SID: 164260669
• PubChem CID: 16401207

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.364295
• LogD (pH = 7.4): 4.364295
• Log P: 4.364295
• Molar Refractivity: 172.322 cm^3
• Polarizability: 70.14555 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds