Decatromicin E
PubChem CID
170989858
Structure
Molecular Formula
Synonyms
Decatromicin E
Molecular Weight
534.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2024-03-22
- Modify:2024-12-07
Chemical Structure Depiction
(1S,3S,6S,13R,16S,17S,18S,21R,22R)-3,22-diethyl-17,23-dihydroxy-4,6,8,18-tetramethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-25,27-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C34H46O5/c1-7-23-19-34-30(37)27(31(38)39-34)29(36)33(8-2)24(14-15-25-26(33)16-13-21(4)28(25)35)12-10-9-11-20(3)17-32(34,6)18-22(23)5/h9-10,14-15,17-18,21,23-26,28,35-36H,7-8,11-13,16,19H2,1-6H3/t21-,23-,24+,25-,26+,28-,32-,33+,34+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LTJKODFVBXSKLW-FJQDNACASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC[C@H]1C[C@@]23C(=O)C(=C([C@]4([C@@H]5CC[C@@H]([C@@H]([C@H]5C=C[C@H]4CC=CCC(=C[C@]2(C=C1C)C)C)O)C)CC)O)C(=O)O3
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C34H46O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
534.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
534.33452456 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
534.33452456 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
83.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1200
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
9
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
3
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsDecatromicin Ehttps://www.npatlas.org/explore/compounds/NPA035427The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Wikidata(1S,3S,6S,13R,16S,17S,18S,21R,22R)-3,22-diethyl-17,23-dihydroxy-4,6,8,18-tetramethyl-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-25,27-dionehttps://www.wikidata.org/wiki/Q125615116
- PubChem
CONTENTS