(Q105347113)

English

6-{[(3S,6bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

group of stereoisomers with the chemical formula C₄₈H₇₆O₁₉

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Statements

instance of

group of stereoisomers

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subclass of

oleanane triterpenoid

1 reference

inferred from

oleanane triterpenoid

mass

956.498080212 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₈H₇₆O₁₉

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canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(CO)C(O)C(O)C8O)C1O

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isomeric SMILES

CC1(C)CCC2(C(=O)O)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

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,45?,46+,47?,48?/m0/s1

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InChIKey

YDZWHGJRWMQCDP-MQYWXEPLSA-N

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PubChem CID

24204442

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

YDZWHGJRWMQCDP-MQYWXEPLSA-N

1 reference

(Q105347113)

6-{[(3S,6bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

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