(Q104999789)

English

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

chemical compound

In more languages

Statements

type of chemical entity

0 references

6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

764.434692108 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₁H₆₄O₁₃

0 references

canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O

0 references

isomeric SMILES

CC1(C)CC[C@]2(C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1

0 references

1 reference

Studies on the Constituents of Aster scaber Thunb. I. Structures of Scaberosides, Oleanolic Acid Glycosides Isolated from the Root.

Cardiagyris scabra

1 reference

Studies on the Constituents of Aster scaber Thunb. I. Structures of Scaberosides, Oleanolic Acid Glycosides Isolated from the Root.

Symphyotrichum undulatum

1 reference

Studies on the Constituents of Aster scaber Thunb. I. Structures of Scaberosides, Oleanolic Acid Glycosides Isolated from the Root.

Identifiers

InChI=1S/C41H64O13/c1-36(2)14-16-41(35(50)54-33-29(46)26(43)22(42)19-51-33)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-30(47)27(44)28(45)31(53-34)32(48)49/h8,21-31,33-34,42-47H,9-19H2,1-7H3,(H,48,49)/t21-,22+,23+,24-,25+,26+,27+,28+,29-,30-,31+,33+,34-,38+,39-,40-,41+/m1/s1

0 references

FQQHBSIHBIECLU-IXMVOWGXSA-N

0 references

2 references

15 September 2022

matched by identifier from

FQQHBSIHBIECLU-IXMVOWGXSA-N

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