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[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

HCID 448770
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Basic information

Standard SMILES
CC(C)C[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIKey
VVBXXVAFSPEIJQ-CNCNYOROSA-N
Molecular formula
C45H72N10O16S
Average molar mass
1,041.2 g/mol
Monoisotopic mass
1,040.48484742

Overview

A90720A is a cyclodepsipeptide.

Names & identifiers

Preferred name
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
IUPAC
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Names & synonyms

A90720A1tpsCHEMBL403894CHEBI:200484[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate

Database identifiers

PubChem CID
448770
DTXSID
DTXSID501047814
ChEMBL
CHEMBL403894
ChEBI
CHEBI:200484

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
409 Ų
Hydrogen bond donors
11
Hydrogen bond acceptors
17
Rotatable bonds
18
Heavy atoms
72
Formal charge
0
Complexity
2,040

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Compound notes

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