(2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-{[(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-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 206719
• Molecular Formular: C47H78O19
• Molecular Mass: 947.11082
• Monoisotopic Mass: 946.51373028
• 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@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)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](OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)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@@H]([C@@]4(C)CC[C@]43[C@@]3(C2C(C)(C)[C@H](CC3)OC2OC[C@H]([C@@H]([C@H]2O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(C)C)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37?,38?,39-,40+,43+,44-,45+,46-,47+/m0/s1
• InChIKey: YDELUYNKSQLCJK-ZZSMXGKVSA-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-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-{[(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-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-{[(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-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164262629
• PubChem CID: 16401673

CALCULATED PROPERTIES

• Acid pKa: 11.757418
• H Acceptors: 19
• H Donor: 12
• LogD (pH = 5.5): -2.0823789
• LogD (pH = 7.4): -2.0823977
• Log P: -2.0823786
• Molar Refractivity: 226.9934 cm^3
• Polarizability: 93.400276 Å^3
• Polar Surface Area: 307.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds