(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-8'-oloxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 304959
• Molecular Formular: C39H62O13
• Molecular Mass: 738.90178
• Monoisotopic Mass: 738.41904204
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@]1([C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-/m1/s1
• InChIKey: PESPHCXEIPYBIA-ROYLHSTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-8'-oloxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-8'-oloxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Pennogenin 3-O-α-L-rhamnopyranosyl-(1→3)-β-D-glucopyranoside; Mannioside A

Database IDs

• CAS Number: 1038922-95-0

CALCULATED PROPERTIES

• Acid pKa: 11.92091
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): 1.7681845
• LogD (pH = 7.4): 1.7681717
• Log P: 1.7681847
• Molar Refractivity: 184.4851 cm^3
• Polarizability: 75.15503 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder