(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6R,9S,11S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}oxan-4-yl acetate

• ChemBase ID: 208775
• Molecular Formular: C45H72O16
• Molecular Mass: 869.04358
• Monoisotopic Mass: 868.48203622
• SMILES: [C@@]123[C@]4(C2)C([C@H](C[C@H]1[C@]1([C@@](C(C2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C([C@H](O[C@H]1[C@@H]([C@@H](OC(=O)C)[C@@H](CO1)O)OC(=O)C)CC4)(C)C
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H](C([C@@]4(C)CC[C@]43[C@@]3(C2C(C)(C)[C@@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)C2(C)CC[C@H](O2)C(O)(C)C)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35?,36?,37-,38-,41+,42-,43?,44-,45+/m0/s1
• InChIKey: KXHCYYSIAXMSPA-UNEJGZDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6R,9S,11S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-4-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-{[(1S,3R,6R,9S,11S,12S,14S,16R)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-4-yl acetate

Database IDs

• PubChem SID: 164264685
• PubChem CID: 16402423

CALCULATED PROPERTIES

• Acid pKa: 12.1725855
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): 0.5707077
• LogD (pH = 7.4): 0.57070047
• Log P: 0.5707078
• Molar Refractivity: 212.8831 cm^3
• Polarizability: 87.36457 Å^3
• Polar Surface Area: 240.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds