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Sirolimus Impurity 7

CAT: 1299-RM-S231007-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S231007-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150821-39-9
Synonyms
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,34aS) -9,28-dihydroxy-3- ((R) -1- ((1S,3R,4R) -4-hydroxy-3-methoxycyclohexyl) propan-2-yl) -10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-3,4,9,10,13,14,21,22,23,24,25,26,32,33,34,34a-hexadecahydro-5H-23,28-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontine-1,5,11,27,29 (6H,12H,28H,31H) -pentaone
Molecular Formula
C51H79NO13
Molecular Weight
914.19
Target Alternative Name
Sirolimus
Product Name Synonym
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,34aS) -9,28-dihydroxy-3- ((R) -1- ((1S,3R,4R) -4-hydroxy-3-methoxycyclohexyl) propan-2-yl) -10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-3,4,9,10,13,14,21,22,23,24,25,26,32,33,34,34a-hexadecahydro-5H-23,28-epoxypyrido[2,1-c][1]oxa[4]azacyclohentriacontine-1,5,11,27,29 (6H,12H,28H,31H) -pentaone

Chemical Information

9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin
CAS Number150821-39-9
PubChem CID9811555
IUPAC Name(8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,17-dihydroxy-11-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraene-2,9,13,19,35-pentone
Molecular FormulaC51H79NO13
Molecular Weight914.2
XLogP5.9
Topological Polar Surface Area195
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count65
Formal Charge0
Complexity1760
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(C1=O)(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-32(3)48(57)51(60,65-38)50(59)52-23-15-14-18-39(52)49(58)64-43(34(5)26-37-20-22-40(53)44(27-37)62-9)29-41(54)33(4)25-36(7)46(56)47(63-10)45(55)35(6)24-30/h11-13,16-17,25,30,32-35,37-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,36-25+/t30-,32-,33-,34-,35-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51?/m1/s1
InChIKey
PZJRKKHZEUDQHR-XASJUNOOSA-N
Chemical Structure
2D Structure
2D structure of 9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin
CAS: 150821-39-9
CID: 9811555
Formula: C51H79NO13
MW: 914.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.2
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass913.55514157
Monoisotopic Mass913.55514157
Topological Polar Surface Area195 Ų
Heavy Atom Count65
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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