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Chromomycin Ap

PubChem CID
3049538
Structure
Chromomycin Ap_small.png
Molecular Formula
Synonyms
  • Chromomycin Ap
  • 64967-61-9
  • Olivomycin D, 3(sup B)-O-(2,6-dideoxy-3-C-methyl-4-O-(1-oxopropyl)-alpha-L-arabino-hexopyranosyl)-7-methyl-
Molecular Weight
1197.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Chromomycin Ap.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

[6-[6-[6-[[6-[5-acetyloxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C58H84O26/c1-13-38(62)83-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(54(27(7)76-41)78-29(9)60)82-39-17-33(61)53(71-11)26(6)75-39/h14,16,23-28,32-33,35-37,39-43,47-49,53-57,59,61,63-67,70H,13,15,17-21H2,1-12H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BDOITUPYCCZVMN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCC(=O)OC1C(OC(CC1(C)O)OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C58H84O26
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

64967-61-9

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1197.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1196.52508278 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1196.52508278 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
359 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
84
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2210
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
25
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 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 ChemIDplus

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    Olivomycin D, 3(sup B)-O-(2,6-dideoxy-3-C-methyl-4-O-(1-oxopropyl)-alpha-L-arabino-hexopyranosyl)-7-methyl-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0064967619
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS