(Q105287796)

English

[(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bR)-1,6,10-triacetyloxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

fernane triterpenoid

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mass

656.392433372 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₆O₉

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canonical SMILES

O=C(OCC12CCC3(C)C4C(=CCC3(C)C2C(OC(=O)C)CC1C(C)C)C5(C)CC(OC(=O)C)C(=O)C(C)(C)C5CC4OC(=O)C)C

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isomeric SMILES

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

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found in taxon

Rubia yunnanensis

1 reference

stated in

Absolute stereostructures of new arborinane-type triterpenoids and inhibitors of nitric oxide production from Rubia yunnanensis

Identifiers

InChI

InChI=1S/C38H56O9/c1-20(2)26-16-28(46-23(5)41)32-37(11)13-12-25-31(36(37,10)14-15-38(26,32)19-44-21(3)39)27(45-22(4)40)17-30-34(7,8)33(43)29(47-24(6)42)18-35(25,30)9/h12,20,26-32H,13-19H2,1-11H3/t26-,27-,28+,29+,30-,31-,32+,35+,36-,37+,38+/m0/s1

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InChIKey

VKJBSRVGGWUBNP-HOWSTPSFSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VKJBSRVGGWUBNP-HOWSTPSFSA-N

1 reference

(Q105287796)

[(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bR)-1,6,10-triacetyloxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

Statements

Identifiers

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