(Q105135616)

English

(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

chemical compound

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type of chemical entity

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subclass of

6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

1 reference

based on heuristic

inferred from SMILES

mass

658.35056856 dalton

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based on heuristic

inferred from SMILES

stereoisomer of

(4aS,4'aS,9R,9'S,10aS,10'aS)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₀O₈

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canonical SMILES

O=C1C(O)=C(C(=O)C2=C1C3(C)CCCC(C)(C)C3C(=O)C2C4C(=O)C5C(C=6C(=O)C(O)=C(C(=O)C64)C(C)C)(C)CCCC5(C)C)C(C)C

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isomeric SMILES

CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]([C@@H]1C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C3=C1C(=O)C(C(C)C)=C(O)C3=O)C(=O)[C@H]1C(C)(C)CCC[C@]21C

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found in taxon

Plectranthus grandidentatus

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stated in

Abietane diterpenoids from Plectranthus grandidentatus

Coleus grandidentatus

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stated in

Abietane diterpenoids from Plectranthus grandidentatus

Identifiers

InChI

InChI=1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,43-44H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1

(Q105135616)

(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

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