(Q81982196)

English

BPD-DA

chemical compound

24H,26H-Benzo[b]porphine-9,13-dipropanoic acid, 18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-, (4S,4aR)-

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instance of

type of chemical entity

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1 reference

704.28461424 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₄₀N₄O₈

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C40H40N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,15-18,37,42,44H,1,10-11,13-14H2,2-7H3,(H,45,46)(H,47,48)/t37-,40+/m0/s1

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InChIKey

NYPUNZAVUVCANB-OMBCEYFDSA-N

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DSSTOX compound identifier

DTXCID701079702

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DTXCID401079703

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(Q81982196)

BPD-DA

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