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3-(1,3-benzodioxol-5-yl)-N-[(3-bromo-1H-1,2,4-triazol-5-yl)methyl]-3-[(2S,6'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-6'-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohex[2]en]-3'-yl]propanamide

Catalog ID
STL552370
SMILES COc1cc(OC)c(c2c1C(=O)[C@]1(O2)[C@H](C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCc1[nH]nc(n1)Br)Cl

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C29H26BrClN4O9 MW 689.90 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H26BrClN4O9/c1-12-6-15(36)22(26(38)29(12)27(39)23-18(40-2)9-19(41-3)24(31)25(23)44-29)14(13-4-5-16-17(7-13)43-11-42-16)8-21(37)32-10-20-33-28(30)35-34-20/h4-5,7,9,12,14,38H,6,8,10-11H2,1-3H3,(H,32,37)(H,33,34,35)/t12-,14?,29+/m1/s1
InChIKey
XIDMNJAYZASKSV-XCXGIVADSA-N
Synonyms

135640616
3(13benzodioxol5yl)~(N)((3bromo1~(H)124triazol5yl)methyl)3((2~(S)4~(R))7chloro2hydroxy46dimethoxy4methyl36dioxospiro(1benzofuran23cyclohexene)1yl)propanamide
3(13benzodioxol5yl)N((3bromo1H124triazol5yl)methyl)3((2S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(1benzofuran21cyclohex(2)en)3yl)propanamide
3(benzo(d)(13)dioxol5yl)N((3bromo1H124triazol5yl)methyl)3((1S6R)7chloro2hydroxy46dimethoxy6methyl34dioxo3Hspiro(benzofuran21cyclohex(2)en)3yl)propanamide
COc1cc(OC)c(c2c1C(=O)(C@)1(O2)(C@H)(C)CC(=O)C(=C1O)C(c1ccc2c(c1)OCO2)CC(=O)NCc1(nH)nc(n1)Br)Cl
InChI=1SC29H26BrClN4O9c112615(36)22(26(38)29(12)27(39)2318(402)919(413)24(31)25(23)4429)14(13451617(713)43114216)821(37)3210203328(30)353420h4579121438H681011H213H3(H3237)(H333435)t1214?29+m1s1
ZINC001547206000
ZINC001547206001

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Available files

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