(Q104394706)

English

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 C₃₆H₅₆O₁₀

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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

648.3873479919998 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₅₆O₁₀

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canonical SMILES

O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)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(CO)C(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1C

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Identifiers

InChI

InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18?,19?,21?,22-,23+,24?,25-,26?,27?,28?,29?,33-,34+,35-,36+/m0/s1

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InChIKey

AXNXSFBKZQIMPF-MQYJYBQESA-N

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PubChem CID

138113727

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

AXNXSFBKZQIMPF-MQYJYBQESA-N

(Q104394706)

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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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