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

• ChemBase ID: 204474
• Molecular Formular: C41H68O13
• Molecular Mass: 768.97082
• Monoisotopic Mass: 768.46599224
• SMILES: [C@@]123[C@]4(C2)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)O)(CC3)C)C)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C([C@@H](O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CC4)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](O[C@H]2C[C@@H]3[C@]4([C@@]5(C2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C41H68O13/c1-19-26(44)28(46)30(48)34(51-19)52-22-15-23-38(7)16-20(42)31(39(8)11-9-25(54-39)36(4,5)49)37(38,6)13-14-40(23)18-41(40)12-10-24(35(2,3)32(22)41)53-33-29(47)27(45)21(43)17-50-33/h19-34,42-49H,9-18H2,1-8H3/t19-,20-,21+,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32?,33-,34+,37+,38-,39+,40-,41+/m0/s1
• InChIKey: UPADPCUOTDTWHH-FHWIKWSKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260384
• PubChem CID: 16401146

CALCULATED PROPERTIES

• Acid pKa: 11.9318285
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): 0.73536676
• LogD (pH = 7.4): 0.7353542
• Log P: 0.73536694
• Molar Refractivity: 193.0364 cm^3
• Polarizability: 78.99342 Å^3
• Polar Surface Area: 207.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds