(Q105232816)

English

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

group of stereoisomers with the chemical formula C₃₆H₆₂O₉

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instance of

group of stereoisomers

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subclass of

protostane/dammarane triterpenoid

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inferred from

protostane/dammarane triterpenoid

mass

638.4393835639999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₆H₆₂O₉

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canonical SMILES

OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(O)C(O)C1O

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isomeric SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC12C

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Identifiers

InChI

InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24?,25?,26?,27+,28-,29+,30?,31+,33?,34?,35?,36?/m0/s1

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InChIKey

RAQNTCRNSXYLAH-XMDUZVMSSA-N

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PubChem CID

5317624

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matched by identifier from

InChIKey

RAQNTCRNSXYLAH-XMDUZVMSSA-N

(Q105232816)

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

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Identifiers

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