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Chemistry, part 2

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Concept information

... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > isoprenoid > terpenoid > triterpenoid > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > lipid > isoprenoid > terpenoid > triterpenoid > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde
... > chemical entity > molecular entity > polyatomic entity > molecule > cyclic compound > organic cyclic compound > organic polycyclic compound > organic tetracyclic compound > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic molecule > organic cyclic compound > organic polycyclic compound > organic tetracyclic compound > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde
... > chemical entity > molecular entity > polyatomic entity > molecule > organic molecule > organic cyclic compound > organic polycyclic compound > organic tetracyclic compound > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde
... > chemical entity > molecular entity > polyatomic entity > molecule > cyclic compound > polycyclic compound > organic polycyclic compound > organic tetracyclic compound > tetracyclic triterpenoid > cucurbitacin > (3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde

Preferred term

(3s,7s,8s,9r,13r,14s,17r)-3-hydroxy-17-[(e,2r)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C36H58O9

inchi

  • InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+/t20-,21-,22?,24+,25-,26+,27-,28+,29-,30+,31-,34-,35+,36-/m1/s1

inchikey

  • BOHOBTRHAFBJOW-GXLHQHSHSA-N

mass

  • 634.851

monoisotopicmass

  • 634.40808

smiles

  • O([C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC[C@]2(C4C(=C1)C([C@@H](O)CC4)(C)C)C=O)C)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO

subset

  • 2_STAR

synonym EXACT

  • (3S,7S,8S,9R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:181877

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