(Q105215181)

English

(4aS,6aR,6aR,6bR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

group of stereoisomers with the chemical formula C₃₆H₅₆O₉

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Statements

instance of

group of stereoisomers

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subclass of

taraxastane / ursane triterpenoid

1 reference

inferred from

taraxastane / ursane triterpenoid

mass

632.3924333719999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₅₆O₉

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canonical SMILES

O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2

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isomeric SMILES

CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1C

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Identifiers

InChI

InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18?,19?,20?,22?,23-,24?,25+,26?,27?,28?,29?,33+,34-,35+,36-/m1/s1

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InChIKey

PUOQHFWXBKTHST-UOROBPRFSA-N

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PubChem CID

138113693

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

PUOQHFWXBKTHST-UOROBPRFSA-N

(Q105215181)

(4aS,6aR,6aR,6bR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

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