Structure Database (LMSD)

Common Name
Sirolimus
Systematic Name
Synonyms
  • (-)-Rapamycin
LM ID
LMPK06000003
Status
Active
Exact Mass
Calculate m/z
913.555144
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
QFJCIRLUMZQUOT-HPLJOQBZSA-N
InChi (Click to copy)
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
SMILES (Click to copy)
N12CCCC[C@@]1([H])C(=O)O[C@@]([H])(CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C(C)[C@@H](OC)C[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C2=O)[C@H](C)C[C@]1([H])CC[C@@H](O)[C@H](OC)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces hygroscopicus (#1912)
Actinomycetia (#1760)
On the chemistry and high field nuclear magnetic resonance spectroscopy of rapamycin,
Can J Chem, 1980

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 942.93
Topological Polar Surface Area 199.57
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 14
logP 9.04
Molar Refractivity 250.24

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Created at
-
Updated at
9th May 2022