[(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
PubChem CID
163030527
Structure
Molecular Formula
Molecular Weight
821.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-04-13
- Modify:2025-01-25
Description
[(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate has been reported in Tripterygium wilfordii with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
[(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C38H47NO19/c1-16-23-11-12-39-13-24(23)32(46)51-14-34(8)25-26(52-18(3)41)30(55-21(6)44)37(15-50-17(2)40)31(56-22(7)45)27(53-19(4)42)29(57-33(47)35(16,9)48)36(10,49)38(37,58-34)28(25)54-20(5)43/h11-13,16,25-31,48-49H,14-15H2,1-10H3/t16-,25-,26+,27+,28+,29-,30-,31+,34+,35+,36-,37-,38+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
GGYHKBFLZJPIPM-PBAFHSGZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@@H]1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@@H]([C@H]([C@@]5([C@H]([C@H]([C@H]([C@@]([C@]5([C@H]4OC(=O)C)O3)(C)O)OC(=O)[C@@]1(C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C38H47NO19
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
821.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
821.27422827 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
821.27422827 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
273 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1740
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
13
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/[(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetatehttps://www.wikidata.org/wiki/Q105008373LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidata[(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-pentaacetyloxy-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetatehttps://www.wikidata.org/wiki/Q105008373
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS