(Q105350394)

English

(4aS,7'aS,9R,10aS,11'aS)-5',6-dihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,7'a,9',10',10a,11'-octahydrospiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',7',8,10-pentone

chemical compound

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type of chemical entity

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subclass of

5',6-dihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,7'a,9',10',10a,11'-octahydrospiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',7',8,10-pentone

1 reference

based on heuristic

inferred from SMILES

mass

672.329833116 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(4aS,7'aS,9S,10aS,11'aS)-5',6-dihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,7'a,9',10',10a,11'-octahydrospiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',7',8,10-pentone

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(4aS,7'aR,9S,10aS,11'aS)-5',6-dihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,7'a,9',10',10a,11'-octahydrospiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',7',8,10-pentone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₀H₄₈O₉

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canonical SMILES

O=C1C(=O)C2C(C=3C=4OC5(OC4C(=C(O)C13)C(C)C)C(=O)C6C(C=7C(=O)C(O)=C(C(=O)C75)C(C)C)(C)CCCC6(C)C)(C)CCCC2(C)C

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isomeric SMILES

CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@]1(Oc3c(c4c(c(O)c3C(C)C)C(=O)C(=O)[C@H]3C(C)(C)CCC[C@]43C)O1)C(=O)[C@H]1C(C)(C)CCC[C@]21C

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found in taxon

Plectranthus grandidentatus

1 reference

stated in

Q104939251

Plectranthus sanguineus

1 reference

stated in

Drüsefarbstoffe aus Labiaten: Identifizierung von 17 Abietanoiden ausPlectranthus sanguineusBRITTEN

Coleus sanguineus

1 reference

stated in

Drüsefarbstoffe aus Labiaten: Identifizierung von 17 Abietanoiden ausPlectranthus sanguineusBRITTEN

Coleus grandidentatus

1 reference

stated in

Q104939251

Identifiers

InChI

InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,33-34,41,43H,11-16H2,1-10H3/t33-,34-,38+,39+,40-/m0/s1

(Q105350394)

(4aS,7'aS,9R,10aS,11'aS)-5',6-dihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,7'a,9',10',10a,11'-octahydrospiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',7',8,10-pentone

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