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Ascomycin Impurity 1

CAT: 1596-AR-A02615-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
148147-41-5
Synonyms
Deschloro Pimecrolimus; Deschloro dehydro pimecrolimus; [3S-?[3R*[E (1S*, ?5S*) ?]?, ?4S*, ?5R*, ?8S*, ?9E, ?12R*, ?14R*, ?15S*, ?16R*, ?18S*, ?19S*, ?26aR*]?]?-8-?ethyl-?5, ?6, ?8, ?11, ?12, ?13, ?14, ?15, ?16, ?17, ?18, ?19, ?24, ?25, ?26, ?26a-?hexadecahydro-?5, ?19-?dihydroxy-?14, ?16-?dimethoxy-?3-?[2-? (5-?methoxy-?3-?cyclohexen-?1-?yl) ?-?1-?methylethenyl]?-?4, ?10, ?12, ?18-?tetramethyl-?15, ?19-?Epoxy-?3H-?pyrido[2, ?1-?c]?[1, ?4]?oxaazacyclotricosine?-?1, ?7, ?20, ?21 (4H, ?23H) ?-?tetrone
Molecular Formula
C43H67NO11
Molecular Weight
774.01
API Name
Ascomycin

Chemical Information

Deschloro Pimecrolimus (Mixture of Isomers, Technical Grade)
CAS Number148147-41-5
PubChem CID169437467
IUPAC Name(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,5R)-5-methoxycyclohex-3-en-1-yl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular FormulaC43H67NO11
Molecular Weight774.0
XLogP3.3
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count55
Formal Charge0
Complexity1440
SMILES
CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC=C[C@@H](C4)OC)/C)O)C)OC)OC)C)\C
InChI
InChI=1S/C43H67NO11/c1-10-31-19-25(2)18-26(3)20-36(52-8)39-37(53-9)22-28(5)43(50,55-39)40(47)41(48)44-17-12-11-16-33(44)42(49)54-38(29(6)34(45)24-35(31)46)27(4)21-30-14-13-15-32(23-30)51-7/h13,15,19,21,26,28-34,36-39,45,50H,10-12,14,16-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33-,34-,36-,37-,38?,39+,43+/m0/s1
InChIKey
OVEZLUQSBDBGOU-YOURSWBGSA-N
Chemical Structure
2D Structure
2D structure of Deschloro Pimecrolimus (Mixture of Isomers, Technical Grade)
CAS: 148147-41-5
CID: 169437467
Formula: C43H67NO11
MW: 774.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.0
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass773.47141195
Monoisotopic Mass773.47141195
Topological Polar Surface Area158 Ų
Heavy Atom Count55
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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