(Q105174217)

English

(2S,3R,4S,5S,6R)-2-({2-[7,11-dihydroxy-9a-(hydroxymethyl)-3a,3b,6,6-tetramethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl}oxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

group of stereoisomers with the chemical formula C₄₁H₇₀O₁₃

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Statements

instance of

group of stereoisomers

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subclass of

protostane/dammarane triterpenoid

1 reference

inferred from

protostane/dammarane triterpenoid

mass

770.4816423 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₇₀O₁₃

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canonical SMILES

OCC12CCC(O)C(C)(C)C2CCC3(C)C1CC(O)C4C(CCC43C)C(OC5OC(COC6OCC(O)C(O)C6O)C(O)C(O)C5O)(C)CCC=C(C)C

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isomeric SMILES

CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C3(CO)CCC(O)C(C)(C)C3CCC12C

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found in taxon

Gynostemma pentaphyllum

2 references

stated in

Studies on the Constituents of Cucurbitaceae Plants. XVIII. On the Saponin Constituents of Gynostemma pentaphyllum MAKINO. (13)

stated in

Studies on the Constituents of Cucurbitaceae Plants. XVII. On the Saponin Constituents of Gynostemma pentaphyllum MAKINO. (12)

Identifiers

InChI

InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,54-36-34(50)32(48)31(47)25(53-36)19-52-35-33(49)30(46)24(44)18-51-35)22-10-14-39(6)29(22)23(43)17-27-38(39,5)15-11-26-37(3,4)28(45)12-16-41(26,27)20-42/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,28?,29?,30+,31-,32+,33-,34-,35-,36+,38?,39?,40?,41?/m1/s1

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InChIKey

MXJILEZIRHOUHD-IQXVEUJQSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105174217)

(2S,3R,4S,5S,6R)-2-({2-[7,11-dihydroxy-9a-(hydroxymethyl)-3a,3b,6,6-tetramethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-2-yl}oxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Statements

Identifiers

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