(Q104986003)

English

3-[(4S,5S)-10-ethenyl-15-ethyl-2-(2-methoxy-2-oxoacetyl)-20-(methoxycarbonyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid

chemical compound

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instance of

type of chemical entity

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subclass of

cyclic tetrapyrrole

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mass

638.274049556 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₆H₃₈N₄O₇

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canonical SMILES

O=C(OC)C(=O)C1=C2NC(=CC3=NC(=CC=4NC(C=C5N=C1C(CCC(=O)O)C5C)=C(C4C=C)C)C(=C3CC)C)C(=C2C(=O)OC)C

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isomeric SMILES

C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C

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found in taxon

Clerodendrum calamitosum

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stated in

Cytotoxic pheophorbide-related compounds from Clerodendrum calamitosum and C. cyrtophyllum

Identifiers

InChI

InChI=1S/C36H38N4O7/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)42)32(39-25)31(34(43)36(45)47-8)33-30(35(44)46-7)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40H,1,10-12H2,2-8H3,(H,41,42)/t18-,22-/m0/s1

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InChIKey

DOINJEZQJSBRJI-AVRDEDQJSA-N

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(Q104986003)

3-[(4S,5S)-10-ethenyl-15-ethyl-2-(2-methoxy-2-oxoacetyl)-20-(methoxycarbonyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid

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