(Q105359524)

English

YSCJAYPKBYRXEZ-LKXHCCTGSA-N

group of stereoisomers with the chemical formula C₅₄H₈₆O₂₄

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Statements

group of stereoisomers

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oleanane triterpenoid

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oleanane triterpenoid

1,118.5509036320002 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₅₄H₈₆O₂₄

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canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C1O

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isomeric SMILES

CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4C5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1

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Identifiers

InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23?,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44?,45?,46?,47?,51?,52+,53?,54?/m0/s1

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YSCJAYPKBYRXEZ-LKXHCCTGSA-N

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2 references

15 September 2022

matched by identifier from

YSCJAYPKBYRXEZ-LKXHCCTGSA-N

UniChem compound ID

1 reference

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