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(3-Methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl) acetate (HCID 625100)|Huagongshe
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Compound
(3-Methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl) acetate
HCID
625100
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Basic information
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Properties
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Basic information
Standard SMILES
COc1ccc2c(c1)CCC1C2CCC2(C)C(OC(C)=O)C=CC12
InChIKey
IHCZGKUYOKUPDG-UHFFFAOYSA-N
Molecular formula
C21H26O3
Average molar mass
326.4 g/mol
Names & identifiers
Preferred name
(3-Methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl) acetate
IUPAC
(3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl) acetate
Database identifiers
PubChem CID
625100
Properties
Computed structural properties
XLogP
4.5
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
24
Formal charge
0
Complexity
527
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As solvent
HRID
662644
As product
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
Compound notes
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