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Chemical : (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylpropanoyl)amino]propanoate (non-preferred name)

Casrn : 50499-79-1

MolName : (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylpropanoyl)amino]propanoate (non-preferred name)

MolecularFormula : C38H52N3O12Cl

Smiles : CC(C)C(N(C)C(C)C(OC(CC(N(C)c1cc(C(/C(/C)=C/C=CC(C(C2)(N3)O)OC)OC(C)=O)cc(OC)c1Cl)=O)C1(C)OC1C(C)C2OC3=O)=O)=O

InChI : InChI=1S/C38H52ClN3O12/c1-19(2)34(45)41(8)22(5)35(46)53-29-17-30(44)42(9)25-15-24(16-26(49-10)31(25)39)32(51-23(6)43)20(3)13-12-14-28(50-11)38(48)18-27(52-36(47)40-38)21(4)33-37(29,7)54-33/h12-16,19,21-22,27-29,32-33,48H,17-18H2,1-11H3,(H,40,47)

InChIK : YKGZBVAXZWNQKS-UHFFFAOYSA-N

CanonicalSyTyLFy : 7f75ab75672875e8

TotalMolweight : 778.293

Molweight : 778.293

MonoisotopicMass : 777.323954

CLogP : 3.5816

CLogS : -5.509

H Acceptors : 15

H Donors : 2

TotalSurfaceArea : 577.4

Relative PSA : 0.28492

PolarSurfaceArea : 182.77

Druglikeness : -5.3848

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : high

Nasty Functions : oxiran/aziridine

Shape Index : 0.33333

Molecula Flexibility : 0.42898

Molecular Complexity : 1.0073

Fragments : 1

Non HAtoms : 54

NonCHAtoms : 16

Electronegative Atoms : 16

StereoCenters : 9

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 30

Symmetricatoms : 1

Amides : 3

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814
100-22-1	high	high	none	C10H16N2	164.251	0.40939
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100-46-9	none	none	none	C7H9N	107.155	-2.0712
100-86-7	none	none	none	C10H14O	150.22	-2.4187
100-92-5	none	none	none	C11H17N	163.263	1.1672
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
100-61-8	high	none	none	C7H9N	107.155	-0.23765
100-40-3	none	none	high	C8H12	108.183	-9.1684
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653
100-87-8	none	none	none	C7H8O3S	172.204	-10.732
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
100011-00-5	none	none	none	C15H24O2	236.354	-18.044
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100-82-3	none	none	none	C7H8NF	125.146	-3.4112
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100-71-0	none	none	none	C7H9N	107.155	-2.2725
1000018-48-3	none	none	none	C12H15NO4S	269.32	1.5148
100-62-9	low	none	none	C7H7N	105.14	-1.1924
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746

1 Click to Load Molecule - (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylpropanoyl)amino]propanoate (non-preferred name)
2 Click to Load Molecule - (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylpropanoyl)amino]propanoate (non-preferred name)

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Chemical : (16E)-15-(Acetyloxy)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-[methyl(2-methylpropanoyl)amino]propanoate (non-preferred name)