Molecules/methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
Molecular Identity
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
PubChem CID: 154695939
2D Structure
Properties
C37H54O8
Molecular Formula
626.80
Molecular Weight
g/mol
626.3819
Exact Mass
Da
7
XLogP
Above Lipinski threshold
97.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
8
H-Bond Acceptors
1200
Complexity
SMILES
Canonical SMILES
SMILES: CC(=CCCCC(=O)OC)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C=CC(C(O5)COC(=O)C)OC(=O)C)C)CIsomeric SMILES
SMILES: C/C(=C\CCCC(=O)OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5C=C[C@@H]([C@H](O5)COC(=O)C)OC(=O)C)C)CSynonyms(10)
CU06-10041296734-08-1orb1942107SCHEMBL23516856DA-52157PD207310HY-155946CS-0890046T82663methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
Data from PubChem (NCBI)
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Molecular Structure
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
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Drug Network
Trials and conditions connected to methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
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