(Q105252123)

English

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

chemical compound

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instance of

type of chemical entity

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subclass of

(1-Hydroxy-3-phenylpropan-2-yl) 3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

746.5193652 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₇₀N₄O₈

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canonical SMILES

CCC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(C)CC)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)OC(CO)Cc1ccccc1)OC

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isomeric SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)CC

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found in taxon

Dolabella auricularia

1 reference

stated in

Dolastatin H and Isodolastatin H, Potent Cytotoxic Peptides from the Sea HareDolabella auricularia: Isolation, Stereostructures, and Synthesis

Identifiers

InChI

InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

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InChIKey

SFXKEJBUVQPGJV-CCEKAITJSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

SFXKEJBUVQPGJV-CCEKAITJSA-N

1 reference

(Q105252123)

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

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