calicheamicin delta1 I
PubChem CID
44307145
Structure
Molecular Formula
Synonyms
- calicheamicin delta1 I
- CHEMBL441405
Molecular Weight
1354.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-19
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
S-[4-hydroxy-6-[[4-hydroxy-6-[[(5Z,9R,13Z)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-5-[4-methoxy-5-(methylamino)oxan-2-yl]oxy-2-methyloxan-3-yl]amino]oxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C54H72IN3O21S4/c1-24-36(44(68-7)48(70-9)45(38(24)55)78-51-43(63)46(69-8)41(61)26(3)75-51)50(64)82-49-27(4)73-35(20-30(49)59)79-58-39-25(2)74-52(47(42(39)62)77-34-21-33(67-6)29(56-5)23-72-34)76-32-16-14-12-13-15-18-54(66)22-31(60)40(57-53(65)71-10)37(32)28(54)17-19-81-83-80-11/h12-13,17,25-27,29-30,32-35,39,41-43,46-47,49,51-52,56,58-59,61-63,66H,19-23H2,1-11H3,(H,57,65)/b13-12-,28-17-/t25?,26?,27?,29?,30?,32?,33?,34?,35?,39?,41?,42?,43?,46?,47?,49?,51?,52?,54-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
KDVOHLVLVCYQQK-PLDJIYFGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1C(C(C(C(O1)OC2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C/CSSSC)NC(=O)OC)O)OC4CC(C(CO4)NC)OC)O)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C54H72IN3O21S4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1354.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1353.25859 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1353.25859 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
410Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
83
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2480
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
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
18
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS