(Q105240996)

English

7-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-[(1H-pyrrole-2-carbonyloxy)methyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8H-purin-8-yl

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

clerodane diterpenoid

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pyrrole alkaloid

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purine alkaloid

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mass

531.344749616 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₃N₆O₂

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canonical SMILES

O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(=CCN3[CH]N(C=4N=CN=C(N)C43)C)C)C5=CC=CN5

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isomeric SMILES

C/C(=C\CN1[CH]N(C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@H]21

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found in taxon

Agelas

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stated in

Agelasines H and I, 9-methyladenine-containing diterpenoids from an Agelas sponge

Identifiers

InChI

InChI=1S/C31H43N6O2/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24/h7-9,13,16,19-20,22,25,33H,6,10-12,14-15,17-18H2,1-5H3,(H2,32,34,35)/b21-13+/t22-,25-,30+,31-/m0/s1

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InChIKey

RMQCUXMZENQTAP-ASNXGRPXSA-N

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(Q105240996)

7-[(2E)-5-[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-[(1H-pyrrole-2-carbonyloxy)methyl]-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-8H-purin-8-yl

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