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Roseofungin

CAT: 0013-GTR19198590-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198590-02Size:50 mg
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Description
Roseofungin
CAS Number
12687-98-8
Smiles
CC (C) C1CCCCCCCC (=O) CC (O) CC (O) CC (=O) CC (O) CC (O) CC (O) CC (O) CC=CC=CC=CC=CC=C (C) C (=O) O1 |w:35.34,37.36,39.38,41.40,43.42|
Molecular Formula
C39H62O10
Molecular Weight
690.915
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

14,16,18,20,24,26-Hexahydroxy-3-methyl-36-(1-methylethyl)oxacyclohexatriaconta-3,5,7,9,11,13-pentaene-2,22,28-trione

polyene antibiotic produced by a Streptomyces strain; Russian drug

CAS Number12687-98-8
PubChem CID6444203
IUPAC Name(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione
Molecular FormulaC39H62O10
Molecular Weight690.9
XLogP5.4
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Heavy Atom Count49
Formal Charge0
Complexity1110
SMILES
C/C/1=C\C=C\C=C\C=C\C=C\CC(CC(CC(CC(CC(=O)CC(CC(CC(=O)CCCCCCCC(OC1=O)C(C)C)O)O)O)O)O)O
InChI
InChI=1S/C39H62O10/c1-28(2)38-20-16-12-8-11-15-19-31(41)22-33(43)24-35(45)26-37(47)27-36(46)25-34(44)23-32(42)21-30(40)18-14-10-7-5-4-6-9-13-17-29(3)39(48)49-38/h4-7,9-10,13-14,17,28,30,32-36,38,40,42-46H,8,11-12,15-16,18-27H2,1-3H3/b6-4+,7-5+,13-9+,14-10+,29-17+
InChIKey
YHVUXVJMFMUNKX-YQMHJARZSA-N
Chemical Structure
2D Structure
2D structure of 14,16,18,20,24,26-Hexahydroxy-3-methyl-36-(1-methylethyl)oxacyclohexatriaconta-3,5,7,9,11,13-pentaene-2,22,28-trione
CAS: 12687-98-8
CID: 6444203
Formula: C39H62O10
MW: 690.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight690.9
XLogP35.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count1
Exact Mass690.43429817
Monoisotopic Mass690.43429817
Topological Polar Surface Area182 Ų
Heavy Atom Count49
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T26124-01Roseofungin

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