(Q104391922)

English

(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1H,2H,3H,4H,5H,5bH,6H,7H,7aH,9H,10H,11H,13H,13bH-cyclopenta[a]chrysene-1,6,9-triol

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3a,5a,8,8,11a,13a-Hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol

1 reference

based on heuristic

inferred from SMILES

mass

458.37599546 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(1R,3S,3aS,5aS,5bS,6S,7aS,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(1R,3R,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₅₀O₃

0 references

canonical SMILES

OC1CC2C(C3=CCC4(C)C5C(O)CC(C(C)C)C5(C)CCC4(C)C31)(C)CCC(O)C2(C)C

0 references

isomeric SMILES

CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

0 references

found in taxon

Hydrangea macrophylla

2 references

stated in

Development of bioactive functions in hydrangeae dulcis folium. III. On the antiallergic and antimicrobial principles of hydrangeae dulcis folium. (1). Thunberginols A, B, and F

stated in

Absolute Stereostructures of 3S-Phyllodulcin, 3R- and 3S-Phyllodulcin Glycosides, and 3R- and 3S-Thunberginol H Glycosides from the Leaves of Hydrangea macrophylla SERINGE var. thunbergii MAKINO

Hydrangea serrata

1 reference

stated in

Thunberginols A, B, and F, new antiallergic and antimicrobial principles from hydrangeae dulcis folium

Rubia yunnanensis

3 references

stated in

Triterpenoids from Rubia yunnanensis

stated in

Triterpenoids from Rubia yunnanensis

stated in

Triterpenoids from Rubia yunnanensis

Hydrangea chinensis

1 reference

stated in

Hydrachine A, a novel alkaloid from the roots of Hydrangea chinensis

Rubia oncotricha

2 references

stated in

New arborane type triterpenoids from Rubia cordifolia var. pratensis and R. oncotricha.

stated in

New arborane type triterpenoids from Rubia cordifolia var. pratensis and R. oncotricha.

Identifiers

InChI

InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29-,30+/m0/s1

0 references

InChIKey

PZBGHZIQCYOWLL-YMHFVTRVSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PZBGHZIQCYOWLL-YMHFVTRVSA-N

1 reference

NMRShiftDB structure ID

20177052

1 reference

matched by identifier from

InChIKey

PZBGHZIQCYOWLL-YMHFVTRVSA-N

(Q104391922)

(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-1H,2H,3H,4H,5H,5bH,6H,7H,7aH,9H,10H,11H,13H,13bH-cyclopenta[a]chrysene-1,6,9-triol

Statements

Identifiers

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