ACTINOMYCIN C2

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 719U3YSA1F
EPA CompTox DTXSID90873422

Structure

InChI Key QCXJFISCRQIYID-GKYLFGMSSA-N
Smiles CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c3c(c(=O)c(c-4oc5c(ccc(c5nc34)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)C)N)C)C(C)C)C)C
InChI
InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H88N12O16
Molecular Weight 1268.64
AlogP 3.95
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 373.94
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 2612-14-8
NORMAN SUSDAT
FDA SRS 719U3YSA1F
PubChem 5284337
ChemSpider 4447419.0
CONTENTS