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apicidin K

PubChem CID
91819781
Structure
apicidin K_small.png
apicidin K_3D_Structure.png
Molecular Formula
Synonyms
  • apicidin K
  • (3s,6s,9s,12r)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Molecular Weight
631.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-07-17
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
apicidin K.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[Nle(EtOH)(EtOH)-Trp(OMe)-Phe-D-Pip]
HELM
PEPTIDE1{[*C(=O)[C@H](CCCCCCO)N* |$_R2;;;;;;;;;;;;_R1$|].[*C(=O)[C@H](Cc1cn(c2c1cccc2)OC)N* |$_R2;;;;;;;;;;;;;;;;;_R1$|].F.[*C(=O)[C@H]1CCCCN1* |$_R2;;;;;;;;;_R1$|]}$PEPTIDE1,PEPTIDE1,4:R2-1:R1$$$

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-,29-,31+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

FCBWXCCQWZSOPS-MGUFQOSJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CON1C=C(C2=CC=CC=C21)C[C@H]3C(=O)N[C@H](C(=O)N4CCCC[C@@H]4C(=O)N[C@H](C(=O)N3)CCCCCCO)CC5=CC=CC=C5
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C35H45N5O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
631.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
631.33698417 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
631.33698417 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
142Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1040
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
4
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 2021.05.07)

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

7 Information Sources

CONTENTS