Basic information
- CAS
4099-30-3- Standard SMILES
C[C@]12CC[C@H](O)C[C@@]1(O)CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132- InChIKey
FRYICJTUIXEEGK-VGKSGQJVSA-N- Molecular formula
- C24H32O6
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.21988874
Names & identifiers
- Preferred name
- 3,5,16-Trihydroxy-14,15-epoxybufa-20,22-dienolide
- IUPAC
- 5-[(2S,4R,5R,6R,7R,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
- English name
- Desacetylcinobufotalin
- Molecular formula
- C24H32O6
- Molecular weight
- 416.51
Names & synonyms
DTXSID009613693,5,16-Trihydroxy-14,15-epoxybufa-20,22-dienolideRefChem:1065847DTXCID201389198SCHEMBL281539105-beta-BUFA-20,22-DIENOLIDE, 14,15-beta-EPOXY-3-beta,5,16-beta-TRIHYDROXY-Bufa-20,22-dienolide, 14,15-epoxy-3,5,16-trihydroxy-, (3-beta,5-beta,15-beta,16-beta)-(8xi,9xi)-3beta,5,16beta-Trihydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolideDeacetylcinobufotalinDesacetylcinobufotalinDe-O-acetylcinobufotalinDesacetylcinobufotalin (Deacetylcinobufotalin)
Show more names
14,15β-Epoxy-3β,5,16β-trihydroxy-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 14,15-epoxy-3,5,16-trihydroxy-, (3β,5β,15β,16β)-
Database identifiers
- CAS
4099-30-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 866
Physicochemical properties
- Melting point
- 275 · 275-277℃
- Boiling point
- 636.7 · 636.7±55.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 14.24 · 14.24±0.70(Predicted)
- form
- Solid
- color
- White to light yellow
Chemistry & industry
Applications
UsesDesacetylcinobufotalin significantly inhibit the growth and induces apoptosis of LM-8 cells. Exhibits cytotoxicity against HepG2 cells.
Suppliers52 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
上海诗丹德标准技术服务有限公司021-021-57127007-6622-6622 17621252073 · [email protected]
Related reactions
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Compound notes
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