COLIMECYCLINE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F8Q3A8BEOB
EPA CompTox DTXSID701014463

Structure

InChI Key PITPLQQHSXLBSP-UHFFFAOYSA-N
Smiles CCC(C)CCCCC(=O)NC(CCNCNC(=O)C1=C(O)C(C2C(O)C3C(=C(O)C2(O)C1=O)C(=O)c4c(O)cccc4C3(C)O)N(C)C)C(=O)NC(C(C)O)C(=O)NC(CCNCNC(=O)C5=C(O)C(C6C(O)C7C(=C(O)C6(O)C5=O)C(=O)c8c(O)cccc8C7(C)O)N(C)C)C(=O)NCCC9NC(=O)C(NC(=O)C(CCNCNC(=O)C%10=C(O)C(C%11C(O)C%12C(=C(O)C%11(O)C%10=O)C(=O)c%13c(O)cccc%13C%12(C)O)N(C)C)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC9=O)C(C)O
InChI
InChI=1S/C122H172N22O40/c1-18-51(6)24-19-20-31-68(150)132-60(35-41-126-47-130-113(175)76-93(155)87(143(14)15)82-96(158)79-73(99(161)121(82,183)102(76)164)90(152)70-55(118(79,10)180)26-22-29-66(70)148)108(170)140-84(52(7)145)115(177)136-59(34-40-125-46-129-112(174)75-92(154)86(142(12)13)81-95(157)78-72(98(160)120(81,182)101(75)163)89(151)69-54(117(78,9)179)25-21-28-65(69)147)104(166)128-43-37-62-107(169)133-58(33-39-124)106(168)138-64(45-50(4)5)111(173)139-63(44-49(2)3)110(172)134-57(32-38-123)105(167)135-61(109(171)141-85(53(8)146)116(178)137-62)36-42-127-48-131-114(176)77-94(156)88(144(16)17)83-97(159)80-74(100(162)122(83,184)103(77)165)91(153)71-56(119(80,11)181)27-23-30-67(71)149/h21-23,25-30,49-53,57-64,72-88,95-97,125-127,145-149,157-159,179-184H,18-20,24,31-48,123-124H2,1-17H3,(H,128,166)(H,129,174)(H,130,175)(H,131,176)(H,132,150)(H,133,169)(H,134,172)(H,135,167)(H,136,177)(H,137,178)(H,138,168)(H,139,173)(H,140,170)(H,141,171)

Physicochemical Descriptors

Property Name Value
Molecular Formula C122H172N22O40
Molecular Weight 2585.21
AlogP -0.47
Hydrogen Bond Acceptor 48.0
Hydrogen Bond Donor 33.0
Number of Rotational Bond 46.0
Polar Surface Area 1042.17
Heavy Atoms 184.0

Cross References

Resources Reference
CAS NUMBER 58298-92-3
NORMAN SUSDAT
FDA SRS F8Q3A8BEOB
CONTENTS