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Macrocarpal I

CAT: 0931-TN4479Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4479Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
179388-54-6
Target
Antifungal, Antifection
Related Pathways
Microbiology/Virology
Bioactivity
Macrocarpal I has anti-glucosyltransferase, and anti-bacterial activities.
Smiles
CC(C)C[C@H]([C@@H]1CC[C@@](C)(O)[C@@H]2C[C@@H](CC[C@@]12C)C(C)(C)O)c1c(O)c(C=O)c(O)c(C=O)c1O
Molecular Formula
C28H42O7
Molecular Weight
490.637
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-

Macrocarpal I is a eudesmane sesquiterpenoid.

CAS Number179388-54-6
PubChem CID9983050
IUPAC Name5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Molecular FormulaC28H42O7
Molecular Weight490.6
XLogP5.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity746
SMILES
CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
InChIKey
PXQFFMATXFLUPK-WFKARHRNSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-
CAS: 179388-54-6
CID: 9983050
Formula: C28H42O7
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP35.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass490.29305367
Monoisotopic Mass490.29305367
Topological Polar Surface Area135 Ų
Heavy Atom Count35
Formal Charge0
Complexity746
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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