Qingyangshengenin B
- Iupac Name：[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
- CAS No.: 106758-54-7
- Molecular Weight：923.147
- Modify Date.: 2023-02-13 22:18
1. Names and Identifiers
- 1.1 Name
- Qingyangshengenin B
- 1.2 Synonyms
(3β,8ξ,12β,14β,17α)-3-{[2,6-Dideoxy-3-O-methyl-α-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-D-ribo-hexopyran
2-Pentenoic acid, 3,4-dimethyl-, (3β,8ξ,12β,14β,17α)-3-[[O-2,6-dideoxy-3-O-methyl-α-D-arabino-hexopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-α-D-ribo-hexopyranosyl-(1->4)-2,6-dide
MFCD30724998 osyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate Otophylloside B oxy-3-O-methyl-α-D-ribo-hexopyranosyl]oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl ester, (2E)- Qingyangshengenin B qyc5 Wilfoside C3N
- 1.3 CAS No.
- 106758-54-7
- 1.4 CID
- 10079485
- 1.5 Molecular Formula
- C49H78O16 (isomer)
- 1.6 Inchi
- InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1
- 1.7 InChkey
- YLHXSKZGPASTOD-ZMZOTGGVSA-N
- 1.8 Canonical Smiles
- CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O
- 1.9 Isomers Smiles
- C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)OC)O
2. Properties
- 2.1 Density
- 1.26±0.1 g/cm3 (20 oC 760 Torr)
- 2.1 Boiling point
- 898.5±65.0 °C(Predicted)
- 2.1 Refractive index
- 1.563
- 2.1 Flash Point
- 249.0±27.8 °C
- 2.1 logP
- 6.29
- 2.1 Solubility
- 几乎不溶 (0.078 g/L) (25 oC),
- 2.2 Appearance
- Powder
- 2.3 Color/Form
- Powder
- 2.4 pKa
- 11.92±0.70(Predicted)
- 2.5 Water Solubility
- Practically insoluble (0.078 g/L) (25 oC), Calc.
3. Computational chemical data
- Molecular Weight: 923.147g/mol
- Molecular Formula: C49H78O16
- Compound Is Canonicalized: True
- XLogP3-AA: 3.7
- Exact Mass: 922.52898640
- Monoisotopic Mass: 922.52898640
- Complexity: 1790
- Rotatable Bond Count: 14
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 16
- Topological Polar Surface Area: 207
- Heavy Atom Count: 65
- Defined Atom Stereocenter Count: 20
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aJECAAAAAGCAAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgRFBIAIQAiUAAFwAAPIQPK7PzPgAAAAAAAAADCAAYQADCAAYQADAAAAA==
4. Recommended Suppliers
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Traditional Chinese Medicine references standards;Chemical reagents
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- Products:phytochemicals; natural plant active ingredient monomer;reference standards of TCM(Traditional Chinese Medicine)
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- Products:custom synthesis,Lab reagent,CRO,CMO,R&D research chemicals.such as CAS:4651-67-6;CAS:99-16-1;CAS:145100-50-1
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- Tel:+86-21-51320588 ext. 8025
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5. Realated Product Infomation
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