(Q105309297)

English

(1S,3S,4S,8R,9S,10R,11R,14R,16S,17S,18R,19R)-4,10-bis(acetyloxy)-19-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

group of stereoisomers with the chemical formula C₃₁H₃₅NO₇

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Statements

instance of

group of stereoisomers

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subclass of

atidane / atisine / hetisan type alkaloid

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inferred from

atidane / atisine / hetisan type alkaloid

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533.2413524599999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₁H₃₅NO₇

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canonical SMILES

O=C(OC1CC23C4N5CC(C)(C1OC(=O)C)C3C5CC67CC(=C)C(C(O)C62)C(OC(=O)C)C47)C=8C=CC=CC8

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isomeric SMILES

C=C1C[C@]23C[C@H]4[C@@H]5C6(C)CN4[C@@H]4[C@H]2[C@@H](OC(C)=O)[C@H]1[C@H](O)[C@H]3[C@]54C[C@H](OC(=O)c1ccccc1)[C@H]6OC(C)=O

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Identifiers

InChI

InChI=1S/C31H35NO7/c1-14-10-30-11-18-24-29(4)13-32(18)26-21(30)23(37-15(2)33)20(14)22(35)25(30)31(24,26)12-19(27(29)38-16(3)34)39-28(36)17-8-6-5-7-9-17/h5-9,18-27,35H,1,10-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24+,25+,26+,27+,29?,30-,31-/m0/s1

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InChIKey

WNTJJHNNVHTUEC-RFQLXJPBSA-N

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PubChem CID

163185879

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

WNTJJHNNVHTUEC-RFQLXJPBSA-N

(Q105309297)

(1S,3S,4S,8R,9S,10R,11R,14R,16S,17S,18R,19R)-4,10-bis(acetyloxy)-19-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl benzoate

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