AVICATONIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7YC47MQN6X
EPA CompTox DTXSID60145865

Structure

InChI Key MXBGIICVQSPJBU-UAUXSXORSA-N
Smiles CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(N)=O
InChI
InChI=1S/C147H245N41O46/c1-23-32-107(199)161-77(18)121(209)178-100(65-189)137(225)173-96(57-73(11)12)133(221)180-102(67-191)138(226)186-115(78(19)192)142(230)164-85(24-2)123(211)183-114(75(15)16)141(229)175-92(53-69(3)4)122(210)158-63-109(201)163-86(33-25-27-48-148)124(212)170-95(56-72(9)10)132(220)179-101(66-190)136(224)168-89(42-45-105(150)197)126(214)166-91(44-47-111(203)204)127(215)172-94(55-71(7)8)131(219)174-97(59-83-61-155-68-160-83)134(222)165-87(34-26-28-49-149)125(213)171-93(54-70(5)6)130(218)167-90(43-46-106(151)198)129(217)185-117(80(21)194)144(232)177-99(58-82-38-40-84(196)41-39-82)145(233)188-52-31-37-104(188)139(227)169-88(35-29-50-156-147(153)154)128(216)184-116(79(20)193)143(231)176-98(60-112(205)206)135(223)182-113(74(13)14)140(228)159-62-108(200)162-76(17)120(208)157-64-110(202)181-118(81(22)195)146(234)187-51-30-36-103(187)119(152)207/h38-41,61,68-81,85-104,113-118,189-196H,23-37,42-60,62-67,148-149H2,1-22H3,(H2,150,197)(H2,151,198)(H2,152,207)(H,155,160)(H,157,208)(H,158,210)(H,159,228)(H,161,199)(H,162,200)(H,163,201)(H,164,230)(H,165,222)(H,166,214)(H,167,218)(H,168,224)(H,169,227)(H,170,212)(H,171,213)(H,172,215)(H,173,225)(H,174,219)(H,175,229)(H,176,231)(H,177,232)(H,178,209)(H,179,220)(H,180,221)(H,181,202)(H,182,223)(H,183,211)(H,184,216)(H,185,217)(H,186,226)(H,203,204)(H,205,206)(H4,153,154,156)/t76-,77-,78+,79+,80+,81+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-,117-,118-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C147H245N41O46
Molecular Weight 3320.81
AlogP 11.52
Hydrogen Bond Acceptor 48.0
Hydrogen Bond Donor 51.0
Number of Rotational Bond 109.0
Polar Surface Area 1497.03
Heavy Atoms 234.0

Cross References

Resources Reference
CAS NUMBER 103451-84-9
NORMAN SUSDAT
FDA SRS 7YC47MQN6X
CONTENTS