Basic information
- CAS
559-70-6- Standard SMILES
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
JFSHUTJDVKUMTJ-QHPUVITPSA-N- Molecular formula
- C30H50O
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.38616621
Overview
Beta-amyrin is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
Names & identifiers
- Preferred name
- Beta-Amyrin
- IUPAC
- (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
- English name
- beta-Amyrin
- Molecular formula
- C30H50O
- Molecular weight
- 426.73
Names & synonyms
beta-Amyrin559-70-6Olean-12-en-3beta-ol(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-olKM8353IPSOCHEBI:10352DTXSID201025005NSC-527971RefChem:29763DTXCID201509231209-204-6Amyrin
Show more names
β-AmyrinOlean-12-en-3-olβ-AmyrineAMYRIN, B-b-AmyrenolNsc 527971beta-aMyinβ-Amyrin-RM
B-AmyrinOlean-12-en-3-ol, (3b)-Olean-12-en-3-ol, (3beta)-MFCD000173813beta-hydroxyolean-12-eneCHEMBL455098(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-olUNII-KM8353IPSO
Database identifiers
- CAS
559-70-6- PubChem CID
- 73145
- DTXSID
DTXSID201025005
Properties
Computed structural properties
- XLogP
- 9.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 790
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
SpringerMaterials PropertiesCrystal structure
Collision Cross Section190.86 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 187 · 187-190°C
- alpha
- 19 · D19 +99.8° (c = 1.3 in benzene)
- Boiling point
- 0.8 · bp0.8 260°
- Density
- 0.96 · 0.9600 (rough estimate)
- refractive index
- 1.491 · 1.4910 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 15.18 · 15.18±0.70(Predicted)
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
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-45
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
Usesnociceptive
Upstream & downstream products
Upstream raw materials
Suppliers101 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]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [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]
济南药德生物科技有限公司17805033575; 17805033575 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
江苏永健医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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