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10-O-acetylsclerotiamide

PubChem CID
139589563
Structure
10-O-acetylsclerotiamide_small.png
10-O-acetylsclerotiamide_3D_Structure.png
Molecular Formula
Synonyms
  • 10-O-acetylsclerotiamide
  • [(1'R,3R,7'S,9'S,12'S)-7,7,10',10'-tetramethyl-2,2',8',14'-tetraoxospiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-12'-yl] acetate
  • ((1'R,3R,7'S,9'S,12'S)-7,7,10',10'-tetramethyl-2,2',14'-trioxospiro(1H-pyrano(2,3-g)indole-3,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-12'-yl) acetate
  • ((1'R,3R,7'S,9'S,12'S)-7,7,10',10'-tetramethyl-2,2',8',14'-tetraoxospiro(1H-pyrano(2,3-g)indole-3,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-12'-yl) acetate
  • (1'r,3R,3's,6's,7'r)-2,13'-Dihydroxy-4',4',7,7-tetramethyl-2',8'-dioxo-7H-9',14'-diazaspiro(chromeno(5,6-b)pyrrole-3,5'-tetracyclo(5.5.2.0,.0,)tetradecan)-13'-en-6'-yl acetic acid
Molecular Weight
519.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-04
  • Modify:
    2025-01-25
Description
10-O-acetylsclerotiamide is a 1-benzopyran.
10-O-acetylsclerotiamide has been reported in Beauveria felina and Aspergillus sulphureus with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
10-O-acetylsclerotiamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1'R,3R,7'S,9'S,12'S)-7,7,10',10'-tetramethyl-2,2',8',14'-tetraoxospiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-12'-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C28H29N3O7/c1-13(32)37-20-27(15-7-8-16-14(17(15)29-22(27)35)9-11-24(2,3)38-16)25(4,5)18-19(33)26-10-6-12-31(26)23(36)28(18,20)30-21(26)34/h7-9,11,18,20H,6,10,12H2,1-5H3,(H,29,35)(H,30,34)/t18-,20-,26-,27-,28+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

QHMNOBGUOFGOBV-HIKJQHPCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)O[C@@H]1[C@]23[C@@H](C(=O)[C@@]4(CCCN4C2=O)C(=O)N3)C([C@@]15C6=C(C7=C(C=C6)OC(C=C7)(C)C)NC5=O)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H29N3O7
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
519.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
519.20055027 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
519.20055027 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
131 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1260
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
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 2019.06.18)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Disease Co-Occurrences in Literature

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 LOTUS Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS