(Q104401024)

English

(1S,3S,7S,10R,12R,13S,15S,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(1S,3R,7R,10S,12R,13S,17R,18S,21R,22S,23S,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

1 reference

1 reference

544.230847352 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23S,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

1 reference

based on heuristic

inferred from InChI

(1S,3R,7R,10S,12R,13S,15S,17R,18S,21R,22S,23S,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

1 reference

based on heuristic

inferred from InChI

(1S,3R,7R,10S,12R,13R,15S,17R,18S,21R,22S,23S,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

1 reference

1 reference

(1R,3S,7S,10R,12R,13S,15R,17S,18R,21S,22R,23S,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

1 reference

based on heuristic

inferred from InChI

(1R,3S,7S,10R,12R,13S,15R,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₉H₃₆O₁₀

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canonical SMILES

O=C1OC23CC45OC6(OC7C(OC(=O)C7C)C8C(C(=O)C(C)(CC4)C86)C)C(=O)C5C(O)CC3C(OC2C1)(C)C

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isomeric SMILES

C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@]13O[C@@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@@H]15)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]4C3=O

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found in taxon

Schisandra grandiflora

1 reference

stated in

Bioactive Nortriterpenoids from Schisandra grandiflora

Schisandra lancifolia

1 reference

stated in

Lancifodilactones B-E, new nortriterpenes from Schisandra lancifolia

Identifiers

InChI

InChI=1S/C29H36O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h11-15,17-21,30H,6-10H2,1-5H3/t11-,12-,13-,14-,15+,17+,18-,19+,20+,21-,26-,27+,28+,29+/m1/s1

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InChIKey

CWFGQJNQESAHDH-VKSCRENBSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CWFGQJNQESAHDH-VKSCRENBSA-N

1 reference

(Q104401024)

(1S,3S,7S,10R,12R,13S,15S,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

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