Terresterol
[(2R,3R,5R)-5-acetyloxy-3,6-dihydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] acetate
Molecular Identity
Terresterol
[(2R,3R,5R)-5-acetyloxy-3,6-dihydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] acetate
PubChem CID: 71623221
Terresterol is a triterpenoid.
2D Structure
Properties
C34H56O7
Molecular Formula
576.80
Molecular Weight
g/mol
576.4026
Exact Mass
Da
5.4
XLogP
Above Lipinski threshold
113
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC(C(C)(C)O)OC(=O)C)OIsomeric SMILES
SMILES: CC(=O)OC[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C[C@H](C(C)(C)O)OC(=O)C)OSynonyms(10)
Terresterol[(2R,3R,5R)-5-acetyloxy-3,6-dihydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptyl] acetate((2R,3R,5R)-5-acetyloxy-3,6-dihydroxy-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methylheptyl) acetate(3R,5R,6R)-7-(Acetyloxy)-2,5-dihydroxy-6-((2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methylheptan-3-yl acetic acid(3R,5R,6R)-7-(Acetyloxy)-2,5-dihydroxy-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylheptan-3-yl acetic acidRefChem:188086St-1SCHEMBL29349805CHEBI:199615FDNZVAKKHHFURP-XMPRBOKCSA-N
Data from PubChem (NCBI)
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Drug Network
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