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Macrolactin X

CAT: 0926-BHC29957-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC29957-02Size:5 mg
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CAS Number
1426299-57-1
Smiles
CC1CCCC (C=CC2C (O2) CC (CC=CC=CC (CC=CC=CC (=O) O1) O) O) O
Molecular Formula
C24H34O6
Molecular Weight
418.5 g/mol
Controlled
No

Chemical Information

Macrolactin X

Macrolactin X is a macrolide.

CAS Number1426299-57-1
PubChem CID139585558
IUPAC Name(1S,2E,4R,8S,11Z,13E,16S,17E,19Z,22S,24R)-4,16,22-trihydroxy-8-methyl-9,25-dioxabicyclo[22.1.0]pentacosa-2,11,13,17,19-pentaen-10-one
Molecular FormulaC24H34O6
Molecular Weight418.5
XLogP3.3
Topological Polar Surface Area99.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity663
SMILES
C[C@H]1CCC[C@H](/C=C/[C@H]2[C@H](O2)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O)O)O
InChI
InChI=1S/C24H34O6/c1-18-9-8-13-20(26)15-16-22-23(30-22)17-21(27)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19+,20+,21-,22-,23+/m0/s1
InChIKey
VVRKWIBFHMTNFW-IOJFOWPJSA-N
Chemical Structure
2D Structure
2D structure of Macrolactin X
CAS: 1426299-57-1
CID: 139585558
Formula: C24H34O6
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass418.23553880
Monoisotopic Mass418.23553880
Topological Polar Surface Area99.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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