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58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

PubChem CID
77916011
Structure
58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid_small.png
Molecular Formula
Molecular Weight
1218.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-09-24
  • Modify:
    2025-01-11
Description
58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid has been reported in Kitasatospora mediocidica and Streptomyces hygroscopicus with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

58-(diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

OQRILZSNZMAVTK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C=CCCC=CC=CC=C(C)C(=O)O)C(C(C)C(C=CC=CC=CC=CC=CC=CCC(C(C)C(=O)CC(CC(C=CCC(CC(CC(C=CCC(CC(C=CCC(CC(CCCN=C(N)N)O)O)O)O)O)O)O)O)O)OS(=O)(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C63H99N3O18S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1218.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
47
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1217.66443449 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1217.66443449 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
413 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
85
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2400
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
15
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
13
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 2019.01.04)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Taxonomy

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

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
    https://www.wikidata.org/wiki/Q104193637
  2. Wikidata
    58-(Diaminomethylideneamino)-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid
    https://www.wikidata.org/wiki/Q104193637
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS