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PD 124895

CAT: 0931-T24601-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24601-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
107140-30-7
Target
Others, Antibiotic
Related Pathways
Microbiology/Virology, Others
Bioactivity
PD 124895 is an antitumor antibiotic isolated from the fermentation broth of Streptomyces sp.
Smiles
CC(C\C=C\C(\C)=C\C(CO)C(=O)C(C)C(O)C(C)C\C(C)=C\C(O)=O)\C=C(\C)/C=C/C1OC(=O)C=CC1C
Molecular Formula
C32H46O7
Molecular Weight
542.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PD 124895

isolated from Streptomyces sp.; analog of PD 114721; structure given in first source

CAS Number107140-30-7
PubChem CID6436293
IUPAC Name(2E,10E,12E,16Z,18E)-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15,17-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
Molecular FormulaC32H46O7
Molecular Weight542.7
XLogP6.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count39
Formal Charge0
Complexity1030
SMILES
CC1C=CC(=O)OC1/C=C/C(=C\C(C)C/C=C/C(=C/C(CO)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C
InChI
InChI=1S/C32H46O7/c1-20(15-22(3)11-13-28-24(5)12-14-30(36)39-28)9-8-10-21(2)17-27(19-33)32(38)26(7)31(37)25(6)16-23(4)18-29(34)35/h8,10-15,17-18,20,24-28,31,33,37H,9,16,19H2,1-7H3,(H,34,35)/b10-8+,13-11+,21-17+,22-15-,23-18+
InChIKey
OOQHBJFDAPXZJM-BBHORLQHSA-N
Chemical Structure
2D Structure
2D structure of PD 124895
CAS: 107140-30-7
CID: 6436293
Formula: C32H46O7
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass542.32435380
Monoisotopic Mass542.32435380
Topological Polar Surface Area121 Ų
Heavy Atom Count39
Formal Charge0
Complexity1030
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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Alternative Products

CatalogName
MBS5774350PD 124895
MBS651543-01Kazusamycin B (Hydroxyleptomycin A, Antibiotic CL 1957E, Antibiotic PD 124895, 3. PD 124,895)

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