2,16,20,25-Terahydroxycucurbita-1,5,23-triene-3,11,22-trione - Iberis umbellata (candytuft)

cas: 28580-39-4 — see every product listed under this CAS number, including other names

2,16,20,25-Terahydroxycucurbita-1,5,23-triene-3,11,22-trione - Iberis umbellata (candytuft) (CAS 28580-39-4) is a chemical reagent available from Chemat. Available pack sizes: 5mg, 10mg, 25mg, 50mg. Offered by: Biosynth.

brandBiosynth
catalog numberXT170627-5mg
cas28580-39-4
size5mg
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properties

categoryNatural Products
purityNo data
delivery time3-4 Weeks
Structural formula: {0} (CAS {1})

Cucurbitacin I is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as an antineoplastic agent and a plant metabolite. It is a tertiary alpha-hydroxy ketone and a cucurbitacin.

Source: ChEBI

Identity
Molecular formulaC30H42O7
Molecular weight514.6 g/mol
IUPAC name(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
InChIKeyNISPVUDLMHQFRQ-MKIKIEMVSA-N
SMILESC[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

Computed by PubChem (NCBI)

Synonyms: Cucurbitacin I, Elatericin B, 1,2-Dehydroelatericin A, Cucurbitacine (I), Cucurbitacin I (Standard), 19-nor-9.beta.,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-, Elatericin B;JSI-124;NSC-521777, Elatericin B (Standard), CUCURBITACCINE (I), Cucurbitacin I (Elatericin B)
Related forms of this compound
(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione C30H42O7
Isomers (same molecular formula)
(6R)-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid C30H42O7
2-[(3S,4R,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one C30H42O7
(E,4S,6R)-4-hydroxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid C30H42O7
(6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid C30H42O7
6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid C30H42O7
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one C30H42O7
[(1R,2S,11S,14R,15R,17S,18R,20R)-18-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-17-yl] acetate C30H42O7
(E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid C30H42O7
(6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid C30H42O7
(E,4S,6R)-4-hydroxy-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid C30H42O7
(2R)-6-[(3S,5R,7S,10S,13R,14R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid C30H42O7