Products 511-91-1

CAS 511-91-1 is the registry number for Neochlorogenin. Offered by: MedChemExpress. Available pack sizes: Get quote.

Neochlorogenin
MedChemExpress
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Structural formula: {0} (CAS {1})

Neochlorogenin is a triterpenoid.

Source: ChEBI

Identity
Molecular formulaC27H44O4
Molecular weight432.6 g/mol
IUPAC name(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol
InChIKeyPZNPHSFXILSZTM-UNARIRTPSA-N
SMILESC[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1

Computed by PubChem (NCBI)

Synonyms: Neochlorogenin, (25S)-5alpha-spirostan-3beta,6alpha-diol, Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-, Spirostan-3,6-diol, (3beta,5alpha,6alpha,25S)-, PZNPHSFXILSZTM-UHFFFAOYSA-N, 5alpha-Spirostan-3beta,6alpha-diol, (25S)-, orb1991943
Related forms of this compound
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol C27H44O4
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol C27H44O4
Isomers (same molecular formula)
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol C27H44O4
(E,6R)-6-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid C27H44O4
(6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid C27H44O4
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol C27H44O4
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid C27H44O4
1-O-(8-methylnonyl) 2-O-(7-methyloctyl) benzene-1,2-dicarboxylate C27H44O4
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol C27H44O4
octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate C27H44O4
(2R,6R)-6-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid C27H44O4
(6R)-6-[(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(trideuteriomethyl)heptanoic acid C27H44O4

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