(4R)-4-[(3S,4R,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Base Information

• Chemical Name: (4R)-4-[(3S,4R,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• CAS No.: 110241-25-3
• Molecular Formula: C27H40 O7
• DSSTox Substance ID: DTXSID401316593
• Nikkaji Number: J2.029.865K
• Wikidata: Q105003745
• Mol file: 110241-25-3.mol

Synonyms:DTXSID401316593;110241-25-3

Chemical Property of (4R)-4-[(3S,4R,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 476.27740361
• Heavy Atom Count: 34
• Complexity: 955

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Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)CO)O)C)O)C)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)O)C)C

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