Basic information
- CAS
67069-16-3- Standard SMILES
CCCCC(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C- InChIKey
KTWXNNDHFXEEFL-UHFFFAOYSA-N- Molecular formula
- C33H58
- Average molar mass
- 454.8 g/mol
- Monoisotopic mass
- 454.45385185
Names & identifiers
- Preferred name
- A'-Neo-30-norgammacerane, 22-butyl-, (17alpha,22R)-
- IUPAC
- 3-hexan-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
Names & synonyms
A'-Neo-30-norgammacerane, 22-butyl-, (17alpha,22R)-67069-16-317beta(H),21beta(H)-22RS-TRISHOMOHOPANE67069-26-517alpha(H),21beta(H)-22RS-TRISHOMOHOPANE17ALPHA(H),21ALPHA(H)-22RS-TRISHOMOHOPANE22R,17alphaH,21betaH-Trishomohopane22S,17alphaH,21betaH-TrishomohopaneA'-Neo-30-norgammacerane, 22-butyl-, (17alpha,22S)-KTWXNNDHFXEEFL-UHFFFAOYSA-N17(H),21(H),22R-trishomohopane17(H),21(H),22S-trishomohopane
Show more names
17a(H),21B(H)-(22R)-Trishomohopane17a(H),21B(H)-(22S)-TrishomohopaneA'-Neo-30-norgammacerane, 22-butyl-, (17.alpha.,22S)-
Database identifiers
- CAS
67069-16-3、67069-26-5- PubChem CID
- 49346
Properties
Computed structural properties
- XLogP
- 13.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 734
Experimental & physicochemical properties
Chemical ClassesHydrocarbon biomarker
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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