Basic information
- CAS
546-99-6- Standard SMILES
CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1- InChIKey
BJFPMDGPOFJGIR-WWJAXWOYSA-N- Molecular formula
- C30H50
- Average molar mass
- 410.7 g/mol
- Monoisotopic mass
- 410.3912516
Overview
Hop-17(21)-ene is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.
Names & identifiers
- Preferred name
- Hop-17(21)-ene
- IUPAC
- (5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
- English name
- HOP-17(21)-ene
- Molecular formula
- C30H50
- Molecular weight
- 410.72
Names & synonyms
A'-Neogammacer-17(21)-eneHop-17(21)-eneCHEBI:132466DTXSID30969858RefChem:146809DTXCID701397405(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chryseneSCHEMBL30069730Hopene I5α-Hop-17(21)-eneHop-17(21)ene solutionHop-17(21)-ene in isooctane
Show more names
(5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3-isopropyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
Database identifiers
- CAS
546-99-6- PubChem CID
- 92804
- DTXSID
DTXSID30969858- ChEBI
CHEBI:132466- Nikkaji
- J38.823H
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 754
Physicochemical properties
- Flash point
- -12 °C · -12 °C
- storage temp.
- 2 · 2-8°C
- EPA Substance Registry System
- -17 · A'-Neogammacer-17(21)-ene (546-99-6)
- Hazard Codes
- F,Xn,N
- Risk Statements
- 11 · 11-38-50/53-65-67
- Safety Statements
- 60 · 60-61-62-33-29-16-9
- RIDADR
- 1262 · UN 1262 3/PG 2
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
- UN 1262 3/PG 2
- risk_code
- 11-38-50/53-65-67
- hazard_code
- F,Xn,N
- safety_code
- 60-61-62-33-29-16-9
Chemistry & industry
Suppliers5 total
坛墨质检科技股份有限公司4008-099-669 · [email protected]
SIGMA—
CHIRON[email protected]
上海甄准生物科技有限公司15800340161 · [email protected]
SIGMAALDRICH—
Additional notes
DefinitionChEBI: Hop-17(21)-ene is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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