Basic information
- CAS
465-20-3- Standard SMILES
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O- InChIKey
QEEBRPGZBVVINN-UHFFFAOYSA-N- Molecular formula
- C24H34O4
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.24570956
Overview
5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one is a steroid lactone. It is functionally related to a bufanolide.
Names & identifiers
- Preferred name
- 5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one
- IUPAC
- 5-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
- English name
- 3-epibufalin
- Molecular formula
- C24H34O4
- Molecular weight
- 386.52
Names & synonyms
5-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one5-(3,14-Dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-oneRefChem:1072412Bufa-20,22-dienolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-SCHEMBL12756993CHEBI:181100QEEBRPGZBVVINN-UHFFFAOYSA-NNSC89595NSC248518AKOS024319427NSC-2485183,14-Dihydroxybufa-20,22-dienolide #
Show more names
3α-Bufalin3-epibufalin3α,14-Dihydroxy-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 3,14-dihydroxy-, (3α,5β)-
ST1086385.beta.-Bufa-20, 3.beta.,14-dihydroxy-3beta,14-Dihydroxy-5beta,20(22)-bufadienolide5 beta,20[22]-Bufadienolide-3 beta,14-diol3 beta,14-Dihydroxy-5 beta,20[22]-bufadienolideBufa-20, 3,14-dihydroxy-, (3.beta.,5.beta.)-3-.beta.,14-Dihydroxy-5-.beta.-bufa-20,22-dienolide5.beta.-Bufa-20,22-dienolide, 3.beta.,14-dihydroxy-
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 741
Physicochemical properties
- Melting point
- 266 · 266-272 °C(Solv: acetone (67-64-1); ethyl ether (60-29-7))
- Boiling point
- 556.6 · 556.6±50.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- pka
- 15.01 · 15.01±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- RIDADR
- 3172 · 3172
- HazardClass
- 6.1 · 6.1(a)
- PackingGroup
- II
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3172
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1(a)
- packing_group
- II
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-epi-Bufalin (compound 2a) is the microbial transformation product of bufadienolide[1].
Suppliers12 total
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]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海依赫生物科技有限公司021-68882955 17721395025 · [email protected]
Mensura Group Limited18780014153 · [email protected]
成都普瑞法科技开发有限公司+86-28-82633860; +86-18080483897 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
上海研纯生物医药科技有限公司4001-009266 17349750668 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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