3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one
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![3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/19d152141ef84e3490ab07bf4d15c519.png "3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one")
3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one
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CAS No:
109947-25-3
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Formula:
C27H42O3
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Chemical Name:
3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one
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Synonyms:
Dsco/*bi; 8,25-Dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one; 8,25-(OH)2-3-Oxoneo-D3; 9,10-Secocholesta-4,6,10(19)-trien-3-one,8,25-dihydroxy-,(8alpha); 8R,25-dihydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one;
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CAS No:
3-[(E)-2-[(1R,3aR,4R,7aR)-4-hydroxy-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]ethenyl]-4-methylidenecyclohex-2-en-1-one Basic Attributes
414.62100
414.31339520
Computed Properties
Molecular Weight:414.6
XLogP3:5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:7
Exact Mass:414.31339520
Monoisotopic Mass:414.31339520
Topological Polar Surface Area:57.5
Heavy Atom Count:30
Complexity:730
Defined Atom Stereocenter Count:5
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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