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Basic information
- CAS
1516887-33-4- Standard SMILES
C/C=C1/C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
RDCBMNFSJFALPG-VRYJCBLKSA-N- Molecular formula
- C26H40O4
- Average molar mass
- 416.6 g/mol
Names & identifiers
- Preferred name
- (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- IUPAC
- (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Names & synonyms
1516887-33-4(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(E)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid(4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid(R)-4-((3R5R8S9S10R13R14S17RE)-6-Ethylidene-3-hydroxy-1013-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acidObeticholic Acid Impurity 25MFCD28411244SCHEMBL17445150RDCBMNFSJFALPG-VRYJCBLKSA-NAKOS026674092DS-9964F11527
Show more names
E-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 741
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers100 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
HubeiwidelychemicaltechnologyCo.,Ltd18627774460 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Shandong ruiyue Biological Technology Co.，Ltd.008615066100122（Lily wechat） · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
常州市淇奥化工有限公司0519-85607258
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
Related reactions
12 records
Compound notes
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