Structure Database (LMSD)

Common Name
Cyclosporin A
Systematic Name
Synonyms
LM ID
LMPK14000003
Formula
C62H111N11O12
Exact Mass
Calculate m/z
1201.841369
Status
Active
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Classification

Category
Main Class
Sub Class
Polyketides [PK]
Non-ribosomal peptide/polyketide hybrids [PK14]

String Representations

InChiKey (Click to copy)
PMATZTZNYRCHOR-IMVLJIQESA-N
InChi (Click to copy)
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+
SMILES (Click to copy)
C1(C(O)C(C)C/C=C/C)C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C)=O

Other Databases

Wikipedia
Cyclosporin_A
KEGG ID
C05086
PubChem CID
5280754

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 1263.60
Topological Polar Surface Area 278.80
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 19
logP 6.70
Molar Refractivity 334.57

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Created at
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Updated at
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