Basic information
- CAS
1615-91-4- Standard SMILES
C=C(C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
HHXYJYBYNZMZKX-PYQRSULMSA-N- Molecular formula
- C30H50
- Average molar mass
- 410.7 g/mol
- Monoisotopic mass
- 410.3912516
Overview
Hop-22(29)-ene is a triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It derives from a hydride of a hopane.
Names & identifiers
- Preferred name
- Diploptene
- IUPAC
- (3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
- English name
- HOP-22(29)-ene
- Molecular formula
- C30H50
- Molecular weight
- 410.72
Names & synonyms
DiplopteneHop-22(29)-ene1615-91-422(29)-HopeneA'-Neogammacer-22(29)-eneCHEBI:4648DTXSID30936540(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chryseneRefChem:134767DTXCID60136514622(29)Hopaene solution
Show more names
Hopene bHopene5α-Hop-22(29)-eneHop-22(29)-ene solutionHop-22(29)-ene (17β(H),21β(H))18α-Methyl-22α-(1-methylethenyl)-20,28,29,30-tetranor-5α-lupane(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-isopropenyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CHEMBL455613SCHEMBL4618088LMPR04000001C06310Q14124950
Properties
Computed structural properties
- XLogP
- 11.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 730
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Hopanoids [PR04]
Physicochemical properties
- Melting point
- 151 °C · 151 °C(Solv: acetone (67-64-1); methanol (67-56-1))
- Boiling point
- 458.7 · 458.7±12.0 °C(Predicted)
- Density
- 0.934 · 0.934±0.06 g/cm3(Predicted)
- Flash point
- -12 ℃ · -12℃
- storage temp.
- 20 °C · −20°C
- Major Application
- food and beverages
- InChIKey
- HHXYJYBYNZMZKX-PYQRSULMSA-N
- SMILES
- [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C
- EPA Substance Registry System
- -22 · A'-Neogammacer-22(29)-ene (1615-91-4)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
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
- F
- 10-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- ridadr
- UN 1262 3/PG 2
- risk_code
- 11-38-50/53-65-67
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- F,Xn,N
- safety_code
- 60-61-62-33-29-16-9
- Storage Class
- 3 - Flammable liquids
- target organs
- Central nervous system
- Hazard statements
- H225-H304-H315-H336-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P261-P273-P301+P310-P331-P501
Chemistry & industry
Applications
UsesHop-22(29)-ene can be useful in the study of marine and terrestrial nitrifying bacteria as sources of diverse bacteriohopanepolyols.
Suppliers4 total
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Aladdin Scientific[email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Additional notes
DefinitionChEBI: A triterpene consisting of hopane having a C2C double bond at the 22(29)-position.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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