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Corbomycin

PubChem CID
170988198
Structure
Corbomycin_small.png
Molecular Formula
Synonyms
Corbomycin
Molecular Weight
1507.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-03-22
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Corbomycin.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

(2S)-2-[[(1S,22R,25S,37R,40R,43R,56S)-25-[[(2S)-2-acetamido-2-(4-hydroxyphenyl)acetyl]amino]-28,33,48,51,53,67-hexahydroxy-24,38,41,58,60,63-hexaoxo-7,31-dioxa-18,23,39,42,57,59,62-heptazadodecacyclo[41.15.2.23,6.222,37.18,12.113,17.126,30.132,36.145,49.010,40.016,20.050,55]nonahexaconta-3(69),4,6(68),8,10,12(67),13(66),14,16,19,26,28,30(65),32,34,36(64),45(61),46,48,50(55),51,53-docosaene-56-carbonyl]amino]-2-(3,5-dihydroxyphenyl)acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C79H66N10O22/c1-33(90)81-64(36-5-9-43(91)10-6-36)76(105)86-66-40-21-46(94)29-49(22-40)111-61-26-38(8-15-59(61)97)65-77(106)87-67-41-23-51(37-7-13-50-42(32-80-54(50)24-37)25-57(73(102)85-65)84-74(66)103)70(99)62(27-41)110-48-11-2-34(3-12-48)17-55-72(101)89-69(78(107)88-68(79(108)109)39-19-44(92)28-45(93)20-39)53-30-47(95)31-60(98)63(53)52-16-35(4-14-58(52)96)18-56(71(100)82-55)83-75(67)104/h2-16,19-24,26-32,55-57,64-69,80,91-99H,17-18,25H2,1H3,(H,81,90)(H,82,100)(H,83,104)(H,84,103)(H,85,102)(H,86,105)(H,87,106)(H,88,107)(H,89,101)(H,108,109)/t55-,56+,57+,64-,65+,66-,67+,68-,69-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YPKFJNUZFFXJND-OUBAQASASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)N[C@@H](C1=CC=C(C=C1)O)C(=O)N[C@H]2C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]6C7=CC(=C(C(=C7)OC8=CC=C(C[C@H]9C(=O)N[C@@H](C1=C(C(=CC(=C1)O)O)C1=C(C=CC(=C1)C[C@H](C(=O)N9)NC6=O)O)C(=O)N[C@@H](C1=CC(=CC(=C1)O)O)C(=O)O)C=C8)O)C1=CC3=C(C=C1)C(=CN3)C[C@H](C(=O)N5)NC2=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C79H66N10O22
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

corbomycin

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1507.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1506.43531377 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1506.43531377 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
516 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
111
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3370
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
9
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)

5 Literature

5.1 NLM Curated PubMed Citations

6 Classification

6.1 MeSH Tree

6.2 The Natural Products Atlas Classification

7 Information Sources

  1. Wikidata
    YPKFJNUZFFXJND-OUBAQASASA-N
    https://www.wikidata.org/wiki/Q125612929
  2. PubChem
  3. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  4. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    The Natural Products Atlas Classification
    https://www.npatlas.org/
CONTENTS