(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 306212
• Molecular Formular: C42H72O12
• Molecular Mass: 769.01388
• Monoisotopic Mass: 768.50237774
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)C)C)C)(C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(33(49)31(47)25(20-43)52-37)53-36-34(50)32(48)30(46)22(3)51-36)23-12-17-41(8)29(23)24(44)19-27-39(6)16-14-28(45)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
• InChIKey: KRPNOGQPDNCBAB-LJLLDEJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Gynosaponin I

Database IDs

• CAS Number: 1207861-69-5

CALCULATED PROPERTIES

• Acid pKa: 12.099587
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): 3.0371761
• LogD (pH = 7.4): 3.0371678
• Log P: 3.0371764
• Molar Refractivity: 200.5188 cm^3
• Polarizability: 81.283844 Å^3
• Polar Surface Area: 198.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder