(Q105386470)

English

methyl (1S,3aR,5aR,5bS,7aS,9R,10R,11aR,11bR,13aS,13bS)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

Methyl 2,3-dihydroxylup-20(29)-en-28-oate

1 reference

based on heuristic

inferred from SMILES

mass

486.37091008 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (1R,3aS,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₅₀O₄

0 references

canonical SMILES

O=C(OC)C12CCC(C(=C)C)C2C3CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1

0 references

isomeric SMILES

C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@H](O)C[C@@]34C)[C@H]12

0 references

found in taxon

Frangula granulosa

1 reference

stated in

Triterpenoid and phenolic constituents of Colubrina granulosa

Identifiers

InChI

InChI=1S/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,28+,29-,30+,31-/m1/s1

0 references

InChIKey

ZYVYVSDVVCCWKV-QMUSXBSHSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105386470)

methyl (1S,3aR,5aR,5bS,7aS,9R,10R,11aR,11bR,13aS,13bS)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Statements

Identifiers

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