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Lobophorin CR3

PubChem CID
156581183
Structure
Lobophorin CR3_small.png
Molecular Formula
Synonyms
  • Lobophorin CR3
  • CHEBI:227322
Molecular Weight
1219.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2021-08-24
  • Modify:
    2025-01-18
Description
Lobophorin CR3 is a sesterterpenoid.
Lobophorin CR3 has been reported in Streptomyces with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Lobophorin CR3.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(2R,3R,4S,6R)-6-[[(1S,3R,6S,7E,9S,13S,16S,17S,18S,20S,21R,22S)-11-hydroperoxy-23-hydroxy-17-[(2R,4R,5S,6S)-5-hydroxy-4-[(2S,4R,5S,6R)-6-hydroxy-5-[(2S,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-(hydroxymethyl)-3,8,18,20,22-pentamethyl-12-methylidene-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)

2.1.2 InChI

InChI=1S/C61H90N2O23/c1-26-17-36-19-35(25-64)30(5)23-61(36)55(68)47(56(69)85-61)54(67)60(11)38(31(6)41(86-74)21-40(26)80-46-24-59(10,63(72)73)53(34(9)79-46)62-58(71)76-13)15-14-37-48(60)27(2)16-28(3)50(37)82-45-22-42(49(66)32(7)77-45)81-43-18-29(4)51(57(70)84-43)83-44-20-39(65)52(75-12)33(8)78-44/h14-15,17,19,27-30,32-34,36-46,48-53,57,64-67,70,74H,6,16,18,20-25H2,1-5,7-13H3,(H,62,71)/b26-17+,54-47?/t27-,28-,29+,30+,32-,33-,34+,36+,37-,38-,39+,40-,41?,42+,43-,44-,45-,46-,48+,49-,50-,51-,52-,53-,57+,59-,60+,61-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.3 InChIKey

QYPVKZPVQCWZQL-ONZQNPCKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.4 SMILES

C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C(=C)C(C[C@@H](/C(=C/[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)CO)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])OO)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@H]([C@@H]([C@@H](O8)O)O[C@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C61H90N2O23
Computed by PubChem 2.1 (PubChem release 2021.08.13)

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
1219.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
1218.59343712 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
1218.59343712 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
341 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Heavy Atom Count
Property Value
86
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2660
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
27
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
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 2021.08.13)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

5.4 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