(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-butan-2-yl-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
Basic information
- CAS
53584-62-6- Standard SMILES
CCC(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
QFBGIDMRCNNMIW-HDBRRRMTSA-N- Molecular formula
- C31H54
- Average molar mass
- 426.8 g/mol
- Monoisotopic mass
- 426.42255172
Names & identifiers
- Preferred name
- (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-butan-2-yl-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
- IUPAC
- (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-butan-2-yl-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
- English name
- 17beta(H),21beta(H)-22rs-bishomohopane
- Molecular formula
- C31H54
- Molecular weight
- 426.76
Names & synonyms
53584-62-622-Ethyl-A'-neo-30-norgammacerane(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-butan-2-yl-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]chryseneA'-Neo-30-norgammacerane, 22-ethyl-SCHEMBL464624817B(H),21B(H)-(22RS)-HomohopaneBISHOMOHOPANE31BETABETA 22RS17BETA(H),21BETA(H)-22RS-HOMOHOPANE17beta(H),21beta(H)-22rs-bishomohopane
Database identifiers
- CAS
53584-62-6- PubChem CID
- 40820
- Nikkaji
- J1.029.171B
Properties
Computed structural properties
- XLogP
- 12
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 705
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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