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

• ChemBase ID: 204901
• Molecular Formular: C36H56O8
• Molecular Mass: 616.82504
• Monoisotopic Mass: 616.39751875
• 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(O)(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@H]2[C@]3(C)C[C@@H]([C@@H]([C@@]3(C)CC[C@]32[C@@]2(C1C(C)(C)[C@H](CC2)OC(=O)C)C3)[C@@]1(C)CC[C@H](O1)C(O)(C)C)OC(=O)C
• InChI: InChI=1S/C36H56O8/c1-20(37)41-23-17-25-33(9)18-24(42-21(2)38)29(34(10)13-11-27(44-34)31(6,7)40)32(33,8)15-16-35(25)19-36(35)14-12-26(43-22(3)39)30(4,5)28(23)36/h23-29,40H,11-19H2,1-10H3/t23-,24-,25-,26-,27-,28?,29-,32+,33-,34+,35-,36+/m0/s1
• InChIKey: SDQDARIOPPWJQZ-UDEDEAIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260811
• PubChem CID: 16401238

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9231696
• LogD (pH = 7.4): 3.9231696
• Log P: 3.9231696
• Molar Refractivity: 163.1705 cm^3
• Polarizability: 66.30165 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.325326

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds