(1S,2R,3R,4R,6S,8S,9S,10S,11S,15R)-2,3,8,11-tetrakis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-yl acetate

• ChemBase ID: 304565
• Molecular Formular: C30H42O11
• Molecular Mass: 578.64788
• Monoisotopic Mass: 578.27271216
• SMILES: C1[C@@H](C([C@@H]2[C@@]([C@H]1OC(=O)C)([C@H]1[C@]3([C@H]([C@@H]2OC(=O)C)OC(=O)C)[C@@H](C(=C)[C@@H](C[C@@H]1OC(=O)C)C3)OC(=O)C)C)(C)C)O
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)[C@@H](C2=C)OC(=O)C
• InChI: InChI=1S/C30H42O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(38-15(3)32)11-21(36)28(7,8)25(29)23(39-16(4)33)27(41-18(6)35)30(24,12-19)26(13)40-17(5)34/h19-27,36H,1,10-12H2,2-9H3/t19?,20-,21-,22-,23+,24-,25+,26+,27-,29-,30-/m0/s1
• InChIKey: IBZKZJFIBDPMSV-HJACQRERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4R,6S,8S,9S,10S,11S,15R)-2,3,8,11-tetrakis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-15-yl acetate
• IUPAC Traditional name: (1S,2R,3R,4R,6S,8S,9S,10S,11S,15R)-2,3,8,11-tetrakis(acetyloxy)-6-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-15-yl acetate
• Synonyms: Forrestin A

Database IDs

• CAS Number: 152175-76-3

CALCULATED PROPERTIES

• Acid pKa: 14.619789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6759197
• LogD (pH = 7.4): 0.6759197
• Log P: 0.6759197
• Molar Refractivity: 140.1453 cm^3
• Polarizability: 57.449795 Å^3
• Polar Surface Area: 151.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder