(1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 304780
• Molecular Formular: C35H56O8
• Molecular Mass: 604.81434
• Monoisotopic Mass: 604.39751875
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@]1(C)O)C)C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1
• InChIKey: MFIXLWYJTVEVGO-YHGWSDCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (1R,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: Ziyuglycoside II

Database IDs

• CAS Number: 35286-59-0

CALCULATED PROPERTIES

• Acid pKa: 4.6434174
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 3.291817
• LogD (pH = 7.4): 1.5144054
• Log P: 4.204051
• Molar Refractivity: 161.7539 cm^3
• Polarizability: 64.98741 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder