Basic information
- CAS
103223-35-4- Standard SMILES
C=C(C)[C@@]1(O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C- InChIKey
PDFGAGAGDJZCGY-FAWJNCFKSA-N- Molecular formula
- C32H52O3
- Average molar mass
- 484.8 g/mol
- Monoisotopic mass
- 484.39164552
Overview
21-Hydroxyhop-22(29)-en-6-yl acetate has been reported in Iris missouriensis with data available.
Names & identifiers
- Preferred name
- Missouriensin
- IUPAC
- [(3R,3aR,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
Names & synonyms
missouriensin103223-35-4SCHEMBL31214340DTXSID3090826221-Hydroxyhop-22(29)-en-6-yl acetate21-Hydroxyhop-22(29)-en-6alpha-yl acetate
Database identifiers
- CAS
103223-35-4- PubChem CID
- 190486
- DTXSID
DTXSID30908262
Properties
Computed structural properties
- XLogP
- 9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 922
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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