(Q105167029)

English

10-[3-Acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

group of stereoisomers with the chemical formula C₄₈H₇₇NO₁₇

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instance of

group of stereoisomers

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subclass of

oleanane triterpenoid

1 reference

inferred from

oleanane triterpenoid

mass

939.519150004 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₈H₇₇NO₁₇

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canonical SMILES

CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O

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Identifiers

InChI

InChI=1S/C48H77NO17/c1-22(50)49-32-36(57)35(56)27(21-63-41-38(34(55)26(52)20-62-41)66-40-37(58)33(54)25(51)19-61-40)64-39(32)65-31-12-13-45(6)28(44(31,4)5)11-14-46(7)29(45)10-9-23-24-17-43(2,3)15-16-48(24,42(59)60)30(53)18-47(23,46)8/h9,24-41,51-58H,10-21H2,1-8H3,(H,49,50)(H,59,60)

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InChIKey

MLRZPRGBFKQPOT-UHFFFAOYSA-N

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2 references

15 September 2022

matched by identifier from

InChIKey

MLRZPRGBFKQPOT-UHFFFAOYSA-N

(Q105167029)

10-[3-Acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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