[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
PubChem CID
2037
Structure
Molecular Formula
Synonyms
- aeruginosin 98-b
- CHEMBL3085289
- BDBM50218585
Molecular Weight
654.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-25
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too flexible, too many undefined stereo centers
[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
WZVRXEOKWMIDDV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H46N6O9S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
654.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
654.30469824 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
654.30469824 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
255 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
7
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 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useAeruginosin 98-Bhttps://www.drugbank.ca/drugs/DB04391
- Metabolomics Workbench
- Wikidata[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfatehttps://www.wikidata.org/wiki/Q104200781
- PubChem
CONTENTS