(Q104981240)

English

[(3Z,3aS,5aR,7R,9aR,9bS)-3-[6,10-dimethyl-7-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

group of stereoisomers with the chemical formula C₃₇H₅₆O₈

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Statements

instance of

group of stereoisomers

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subclass of

malabaricane triterpenoid

1 reference

inferred from

malabaricane triterpenoid

mass

628.397518752 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₅₆O₈

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canonical SMILES

O=C(OC1CCC2(C)C3CC(=O)C(=C(C=CC=C(C)C(OC4OCC(O)C(O)C4O)CC=C(C)C)C)C3(C)CCC2C1(C)C)C

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isomeric SMILES

CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC(=O)/C(=C(/C)C=CC=C(C)C(CC=C(C)C)O[C@@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)[C@@]3(C)CC[C@H]2C1(C)C

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Identifiers

InChI

InChI=1S/C37H56O8/c1-21(2)13-14-27(45-34-33(42)32(41)26(40)20-43-34)22(3)11-10-12-23(4)31-25(39)19-29-36(8)18-16-30(44-24(5)38)35(6,7)28(36)15-17-37(29,31)9/h10-13,26-30,32-34,40-42H,14-20H2,1-9H3/b12-10?,22-11?,31-23+/t26-,27?,28+,29+,30-,32-,33-,34+,36+,37+/m1/s1

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InChIKey

DIFMBIWQHJHMSC-XXEGPNOMSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DIFMBIWQHJHMSC-XXEGPNOMSA-N

(Q104981240)

[(3Z,3aS,5aR,7R,9aR,9bS)-3-[6,10-dimethyl-7-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

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