(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Butylamino)-3,5-dihydroxy-7-oxoheptyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoate

Base Information

• Chemical Name: (1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Butylamino)-3,5-dihydroxy-7-oxoheptyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoate
• CAS No.: 134970-29-9
• Molecular Formula: C₂₈H₄₇NO₅
• Molecular Weight: 477.685
• DSSTox Substance ID: DTXSID101100773

Synonyms:SCHEMBL8372784;DTXSID101100773;(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Butylamino)-3,5-dihydroxy-7-oxoheptyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoate;134970-29-9

Chemical Property of (1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Butylamino)-3,5-dihydroxy-7-oxoheptyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl (2S)-2-methylbutanoate

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 477.34542360
• Heavy Atom Count: 34
• Complexity: 718

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• Canonical SMILES: CCCCNC(=O)CC(CC(CCC1C(C=CC2=CC(CC(C12)OC(=O)C(C)CC)C)C)O)O
• Isomeric SMILES: CCCCNC(=O)C[C@@H](C[C@@H](CC[C@H]1[C@H](C=CC2=C[C@@H](C[C@@H]([C@H]12)OC(=O)[C@@H](C)CC)C)C)O)O

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