2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5S)-2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-[(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: 183816
• Molecular Formular: C47H78O19
• Molecular Mass: 947.11082
• Monoisotopic Mass: 946.51373028
• SMILES: [C@@]123[C@]4(C2)C([C@H](CC1[C@]1([C@@](C(C2(O[C@H](C(OC5C(C(C(C(O5)CO)O)O)O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)OC1C(C(C(C(O1)CO)O)O)O)C(C(OC1C(C(C(CO1)O)O)O)CC4)(C)C
• Canonical SMILES: OCC1OC(O[C@H]2CC3[C@]4(C)C[C@@H](C([C@@]4(C)CC[C@]43[C@@]3(C2C(C)(C)C(CC3)OC2OCC(C(C2O)O)O)C4)C2(C)CC[C@H](O2)C(OC2OC(CO)C(C(C2O)O)O)(C)C)O)C(C(C1O)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-VIJCOMNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5S)-2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-[(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: 2-{[(1S,3R,9S,12S,14S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(5S)-2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-6-[(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: 164239726
• PubChem CID: 16395802

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