(Q82997029)

English

13a-(Hydroxymethyl)-10,11,18-trimethyl-12-phenoxy-16-(prop-1-en-2-yl)icosahydro-12aH-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecine-12a,13-diol

group of stereoisomers with the chemical formula C₃₆H₅₀O₈

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

610.35056856 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₀O₈

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based on heuristic

inferred from SMILES

canonical SMILES

C=C(C)C12CC(C)C34OC5(CCCCCCCC(C)C6C(C)C(Oc7ccccc7)C(O)(C(O)C7(CO)OC7C3C1O5)C64)O2

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@]5(CCCCCCC[C@@H](C)[C@H]6[C@H](C)[C@H](Oc7ccccc7)[C@@](O)([C@H](O)[C@@]7(CO)O[C@H]7[C@H]3C1O5)[C@@H]64)O2

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C36H50O8/c1-20(2)32-18-22(4)36-26-29(32)42-34(43-32,44-36)17-13-8-6-7-10-14-21(3)25-23(5)28(40-24-15-11-9-12-16-24)35(39,27(25)36)31(38)33(19-37)30(26)41-33/h9,11-12,15-16,21-23,25-31,37-39H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29?,30+,31-,32-,33+,34-,35-,36-/m1/s1

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InChIKey

CIUTZSCVJVOITD-YOHWXSRMSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID101429698

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(Q82997029)

13a-(Hydroxymethyl)-10,11,18-trimethyl-12-phenoxy-16-(prop-1-en-2-yl)icosahydro-12aH-2,15:2,16-diepoxybenzo[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecine-12a,13-diol

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Identifiers

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