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Sporidesmolide III

CAT: 0804-HY-129484-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-129484-01Size:500 µg
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Description
Sporidesmolide III is a cyclodepsipeptide originally isolated from P. chartarum[1].
CAS Number
1803-67-4
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
CC([C@@H](NC1=O)C(N[C@@]([H])(C(O[C@H](C(N[C@H](C(N[C@]([H])(C(O[C@H]1C(C)C)=O)CC(C)C)=O)C(C)C)=O)C(C)C)=O)CC(C)C)=O)C
Molecular Formula
C32H56N4O8
Molecular Weight
624.81
References & Citations
[1]Russell, D.W. Depsipeptides of Pithomyces chartarum. Structure of sporidesmolide. J. Chem. Soc. 753-761 (1962) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sporidesmolide III
CAS Number1803-67-4
PubChem CID91617810
IUPAC Name(3R,6R,9S,12S,15S,18S)-3,12-bis(2-methylpropyl)-6,9,15,18-tetra(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
Molecular FormulaC32H56N4O8
Molecular Weight624.8
XLogP6.1
Topological Polar Surface Area169
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity944
SMILES
CC(C)C[C@@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)C(C)C)CC(C)C)C(C)C)C(C)C
InChI
InChI=1S/C32H56N4O8/c1-15(2)13-21-31(41)43-25(19(9)10)29(39)36-24(18(7)8)28(38)34-22(14-16(3)4)32(42)44-26(20(11)12)30(40)35-23(17(5)6)27(37)33-21/h15-26H,13-14H2,1-12H3,(H,33,37)(H,34,38)(H,35,40)(H,36,39)/t21-,22+,23-,24+,25-,26-/m0/s1
InChIKey
UCQPBOFHICXBCU-HQJTZPOCSA-N
Chemical Structure
2D Structure
2D structure of Sporidesmolide III
CAS: 1803-67-4
CID: 91617810
Formula: C32H56N4O8
MW: 624.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.8
XLogP36.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass624.40981476
Monoisotopic Mass624.40981476
Topological Polar Surface Area169 Ų
Heavy Atom Count44
Formal Charge0
Complexity944
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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